============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 15 1.040 -20.626 -3.452 -10.469 -99.200 -91.000 TRP6 15 1.020 -19.047 -3.368 -12.235 -99.200 -91.000 PHE 19 1.000 -15.463 -7.096 -10.102 -99.200 -91.000 PHE 24 1.000 -10.492 -10.912 -10.193 -99.200 -91.000 TYR 29 0.840 -20.124 -2.457 4.833 -99.200 -91.000 HIS 84 0.900 -12.653 -2.394 -8.975 -99.200 -91.000 PHE 100 1.000 -16.308 6.350 -3.805 -99.200 -91.000 PHE 126 1.000 -14.305 9.169 -7.203 -99.200 -91.000 HIS 131 0.900 -5.514 6.249 0.063 -99.200 -91.000 HIS 139 0.900 -23.074 4.263 -16.305 -99.200 -91.000 TYR 145 0.840 -23.813 -12.918 -15.761 -99.200 -91.000 TYR 146 0.840 -28.581 -11.183 -19.166 -99.200 -91.000 HIS 155 0.900 -10.324 14.282 -9.247 -99.200 -91.000 HIS 167 0.900 -9.316 -0.987 -21.272 -99.200 -91.000 PHE 187 1.000 -20.405 9.431 -16.337 -99.200 -91.000 TYR 194 0.840 -29.934 12.020 -21.489 -99.200 -91.000 TRP 201 1.040 -40.567 15.021 -26.729 -99.200 -91.000 TRP6 201 1.020 -41.051 13.244 -25.242 -99.200 -91.000 TYR 226 0.840 -26.374 2.952 -34.774 -99.200 -91.000 PHE 228 1.000 -24.770 -7.996 -34.369 -99.200 -91.000 HIS 236 0.900 -13.760 2.914 -42.523 -99.200 -91.000 TYR 245 0.840 -21.728 8.166 -44.360 -99.200 -91.000 TYR 249 0.840 -23.998 9.066 -48.450 -99.200 -91.000 PHE 260 1.000 -31.688 16.952 -36.098 -99.200 -91.000 PHE 266 1.000 -37.046 15.918 -23.460 -99.200 -91.000 HIS 288 0.900 -49.958 -5.553 -18.048 -99.200 -91.000 TRP 295 1.040 -39.646 -10.177 -25.492 -99.200 -91.000 TRP6 295 1.020 -38.964 -8.268 -26.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3adpA1 GLY 7 HA2 0.14 -0.06 0.16 -0.51 4.01 3.74 3adpA1 GLY 7 HA3 0.10 -0.05 0.17 -0.51 4.01 3.72 3adpA1 ASP 8 H 0.03 0.47 0.28 -0.55 8.40 8.64 3adpA1 ASP 8 HA 0.10 0.13 0.84 -0.75 4.63 4.95 3adpA1 ASP 8 HB2 -0.01 0.08 -0.03 -0.04 2.71 2.71 3adpA1 ASP 8 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 3adpA1 VAL 9 H -0.04 0.79 0.38 -0.55 8.24 8.83 3adpA1 VAL 9 HA -0.22 0.18 1.13 -0.75 4.13 4.46 3adpA1 VAL 9 HB -0.36 0.01 0.03 -0.04 2.12 1.76 3adpA1 VAL 9 HG13 -0.91 -0.00 -0.15 -0.04 0.97 -0.13 3adpA1 VAL 9 HG23 -0.75 0.00 -0.19 -0.04 0.95 -0.03 3adpA1 LEU 10 H -0.19 0.58 0.37 -0.55 8.37 8.59 3adpA1 LEU 10 HA -0.06 0.24 1.14 -0.75 4.35 4.92 3adpA1 LEU 10 HB2 -0.09 0.17 -0.12 -0.04 1.64 1.57 3adpA1 LEU 10 HB3 -0.13 -0.05 0.06 -0.04 1.64 1.48 3adpA1 LEU 10 HG -0.07 -0.11 -0.55 -0.04 1.64 0.86 3adpA1 LEU 10 HD13 -0.01 0.04 -0.20 -0.04 0.93 0.72 3adpA1 LEU 10 HD23 -0.14 -0.01 -0.30 -0.04 0.89 0.39 3adpA1 ILE 11 H -0.00 0.82 0.33 -0.55 8.25 8.85 3adpA1 ILE 11 HA -0.04 0.24 0.94 -0.75 4.18 4.57 3adpA1 ILE 11 HB 0.06 -0.07 0.18 -0.04 1.89 2.02 3adpA1 ILE 11 HG12 0.04 0.07 -0.18 -0.04 1.49 1.37 3adpA1 ILE 11 HG13 0.16 0.01 -0.10 -0.04 1.21 1.24 3adpA1 ILE 11 HG23 0.11 -0.01 -0.20 -0.04 0.93 0.79 3adpA1 ILE 11 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 3adpA1 VAL 12 H -0.02 0.60 0.17 -0.55 8.24 8.43 3adpA1 VAL 12 HA 0.15 0.14 0.83 -0.75 4.13 4.50 3adpA1 VAL 12 HB -0.06 -0.07 0.18 -0.04 2.12 2.12 3adpA1 VAL 12 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.85 3adpA1 VAL 12 HG23 -0.08 0.03 -0.20 -0.04 0.95 0.66 3adpA1 GLY 13 H 0.05 0.89 0.27 -0.55 8.43 9.09 3adpA1 GLY 13 HA2 -0.00 -0.14 0.43 -0.51 4.01 3.79 3adpA1 GLY 13 HA3 0.04 0.15 0.69 -0.51 4.01 4.38 3adpA1 SER 14 H -0.01 0.08 0.00 -0.55 8.46 7.98 3adpA1 SER 14 HA 0.06 0.19 0.59 -0.75 4.49 4.57 3adpA1 SER 14 HB2 0.03 0.09 0.09 -0.04 3.95 4.11 3adpA1 SER 14 HB3 0.02 0.02 -0.06 -0.04 3.93 3.87 3adpA1 GLY 15 H 0.06 0.32 -0.45 -0.55 8.43 7.81 3adpA1 GLY 15 HA2 0.02 0.21 0.66 -0.51 4.01 4.39 3adpA1 GLY 15 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 3adpA1 LEU 16 H 0.03 0.14 0.12 -0.55 8.37 8.12 3adpA1 LEU 16 HA 0.01 0.14 0.34 -0.75 4.35 4.10 3adpA1 LEU 16 HB2 0.03 -0.06 0.15 -0.04 1.64 1.72 3adpA1 LEU 16 HB3 0.01 0.09 0.02 -0.04 1.64 1.71 3adpA1 LEU 16 HG 0.02 -0.07 0.11 -0.04 1.64 1.66 3adpA1 LEU 16 HD13 0.02 0.02 0.02 -0.04 0.93 0.94 3adpA1 LEU 16 HD23 0.01 0.02 -0.00 -0.04 0.89 0.87 3adpA1 VAL 17 H 0.07 0.08 -0.04 -0.55 8.24 7.80 3adpA1 VAL 17 HA -0.02 0.13 0.49 -0.75 4.13 3.98 3adpA1 VAL 17 HB 0.09 -0.04 0.07 -0.04 2.12 2.20 3adpA1 VAL 17 HG13 0.26 0.01 -0.09 -0.04 0.97 1.11 3adpA1 VAL 17 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 3adpA1 GLY 18 H 0.14 -0.02 -0.29 -0.55 8.43 7.72 3adpA1 GLY 18 HA2 0.36 0.09 0.36 -0.51 4.01 4.31 3adpA1 GLY 18 HA3 0.16 0.20 0.34 -0.51 4.01 4.20 3adpA1 ARG 19 H 0.08 0.50 -0.34 -0.55 8.46 8.15 3adpA1 ARG 19 HA 0.08 0.05 0.38 -0.75 4.34 4.09 3adpA1 ARG 19 HB2 0.01 0.11 0.07 -0.04 1.90 2.04 3adpA1 ARG 19 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 3adpA1 ARG 19 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 3adpA1 ARG 19 HG3 0.04 0.07 -0.17 -0.04 1.67 1.57 3adpA1 ARG 19 HD2 0.01 -0.06 -0.20 -0.04 3.22 2.93 3adpA1 ARG 19 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.10 3adpA1 SER 20 H 0.01 0.27 -0.23 -0.55 8.46 7.96 3adpA1 SER 20 HA -0.05 0.05 0.38 -0.75 4.49 4.12 3adpA1 SER 20 HB2 -0.24 0.10 0.14 -0.04 3.95 3.91 3adpA1 SER 20 HB3 -0.22 -0.02 -0.01 -0.04 3.93 3.64 3adpA1 TRP 21 H 0.17 0.54 -0.13 -0.55 7.97 8.00 3adpA1 TRP 21 HA -0.03 0.07 0.34 -0.75 4.62 4.24 3adpA1 TRP 21 HB2 0.13 0.05 0.10 -0.04 3.23 3.48 3adpA1 TRP 21 HB3 0.33 -0.01 -0.10 -0.04 3.23 3.41 3adpA1 TRP 21 HD1 0.09 -0.09 -0.27 -0.04 7.22 6.90 3adpA1 TRP 21 HE1 0.08 -0.05 -0.03 -0.04 10.20 10.16 3adpA1 TRP 21 HE3 -0.39 -0.02 -0.03 -0.04 7.59 7.10 3adpA1 TRP 21 HZ2 0.04 0.19 -0.02 -0.04 7.44 7.61 3adpA1 TRP 21 HZ3 -0.31 0.05 -0.11 -0.04 7.13 6.72 3adpA1 TRP 21 HH2 -0.05 -0.01 -0.16 -0.04 7.19 6.93 3adpA1 ALA 22 H 0.28 0.48 -0.30 -0.55 8.40 8.31 3adpA1 ALA 22 HA 0.29 0.01 0.31 -0.75 4.34 4.20 3adpA1 ALA 22 HB3 0.13 0.03 0.03 -0.04 1.41 1.57 3adpA1 MET 23 H 0.12 0.42 -0.24 -0.55 8.47 8.22 3adpA1 MET 23 HA 0.11 0.03 0.38 -0.75 4.52 4.28 3adpA1 MET 23 HB2 0.05 0.09 0.11 -0.04 2.15 2.36 3adpA1 MET 23 HB3 0.01 -0.02 0.01 -0.04 2.03 2.00 3adpA1 MET 23 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.53 3adpA1 MET 23 HG3 0.00 0.17 0.07 -0.04 2.56 2.76 3adpA1 MET 23 HE3 -0.28 -0.01 -0.12 -0.04 2.10 1.64 3adpA1 LEU 24 H 0.12 0.40 -0.24 -0.55 8.37 8.10 3adpA1 LEU 24 HA -0.01 0.09 0.43 -0.75 4.35 4.12 3adpA1 LEU 24 HB2 -0.12 0.00 0.15 -0.04 1.64 1.63 3adpA1 LEU 24 HB3 -0.25 0.04 -0.04 -0.04 1.64 1.35 3adpA1 LEU 24 HG -0.08 0.06 -0.07 -0.04 1.64 1.51 3adpA1 LEU 24 HD13 -0.53 -0.04 -0.20 -0.04 0.93 0.12 3adpA1 LEU 24 HD23 -0.34 0.04 -0.09 -0.04 0.89 0.45 3adpA1 PHE 25 H 0.16 0.61 -0.03 -0.55 8.34 8.53 3adpA1 PHE 25 HA 0.15 0.05 0.36 -0.75 4.62 4.42 3adpA1 PHE 25 HB2 0.12 0.08 0.05 -0.04 3.15 3.35 3adpA1 PHE 25 HB3 0.09 -0.02 -0.11 -0.04 3.06 2.97 3adpA1 PHE 25 HD2 -0.12 0.05 -0.13 -0.04 7.28 7.05 3adpA1 PHE 25 HE2 -0.40 -0.04 -0.13 -0.04 7.38 6.77 3adpA1 PHE 25 HZ -0.67 -0.04 -0.14 -0.04 7.32 6.43 3adpA1 ALA 26 H 0.25 0.52 -0.22 -0.55 8.40 8.40 3adpA1 ALA 26 HA 0.19 0.19 0.46 -0.75 4.34 4.43 3adpA1 ALA 26 HB3 0.13 0.01 0.05 -0.04 1.41 1.55 3adpA1 SER 27 H 0.14 0.46 -0.34 -0.55 8.46 8.18 3adpA1 SER 27 HA 0.08 -0.02 0.49 -0.75 4.49 4.29 3adpA1 SER 27 HB2 0.06 0.01 -0.08 -0.04 3.95 3.90 3adpA1 SER 27 HB3 0.13 0.03 0.15 -0.04 3.93 4.20 3adpA1 GLY 28 H 0.20 0.33 -0.55 -0.55 8.43 7.86 3adpA1 GLY 28 HA2 0.07 0.11 0.64 -0.51 4.01 4.32 3adpA1 GLY 28 HA3 0.25 0.00 0.27 -0.51 4.01 4.02 3adpA1 GLY 29 H 0.08 0.47 -0.43 -0.55 8.43 8.01 3adpA1 GLY 29 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 3adpA1 GLY 29 HA3 -0.12 0.04 0.55 -0.51 4.01 3.96 3adpA1 PHE 30 H 0.25 0.34 -0.13 -0.55 8.34 8.24 3adpA1 PHE 30 HA 0.04 0.11 0.61 -0.75 4.62 4.62 3adpA1 PHE 30 HB2 0.16 0.01 -0.11 -0.04 3.15 3.18 3adpA1 PHE 30 HB3 0.02 0.01 -0.11 -0.04 3.06 2.94 3adpA1 PHE 30 HD2 0.10 0.32 0.03 -0.04 7.28 7.69 3adpA1 PHE 30 HE2 0.06 -0.03 -0.05 -0.04 7.38 7.32 3adpA1 PHE 30 HZ 0.05 -0.06 -0.04 -0.04 7.32 7.22 3adpA1 ARG 31 H 0.14 0.15 0.19 -0.55 8.46 8.38 3adpA1 ARG 31 HA 0.08 0.17 0.66 -0.75 4.34 4.50 3adpA1 ARG 31 HB2 0.06 -0.08 0.17 -0.04 1.90 2.01 3adpA1 ARG 31 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 3adpA1 ARG 31 HG2 0.03 0.05 0.04 -0.04 1.67 1.75 3adpA1 ARG 31 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 3adpA1 ARG 31 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 3adpA1 ARG 31 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 3adpA1 VAL 32 H 0.08 0.82 0.36 -0.55 8.24 8.94 3adpA1 VAL 32 HA 0.02 0.20 1.09 -0.75 4.13 4.69 3adpA1 VAL 32 HB 0.10 -0.02 0.09 -0.04 2.12 2.25 3adpA1 VAL 32 HG13 0.08 -0.05 -0.21 -0.04 0.97 0.75 3adpA1 VAL 32 HG23 0.17 0.08 -0.21 -0.04 0.95 0.96 3adpA1 LYS 33 H -0.01 0.76 0.42 -0.55 8.42 9.04 3adpA1 LYS 33 HA 0.03 0.20 0.90 -0.75 4.32 4.69 3adpA1 LYS 33 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 3adpA1 LYS 33 HB3 0.02 -0.11 -0.07 -0.04 1.79 1.59 3adpA1 LYS 33 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.23 3adpA1 LYS 33 HG3 -0.00 0.06 -0.17 -0.04 1.46 1.31 3adpA1 LYS 33 HD2 -0.03 0.16 -0.04 -0.04 1.69 1.74 3adpA1 LYS 33 HD3 -0.01 -0.16 -0.05 -0.04 1.68 1.42 3adpA1 LYS 33 HE2 -0.00 -0.10 -0.10 -0.04 2.99 2.75 3adpA1 LYS 33 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.78 3adpA1 LEU 34 H 0.04 0.56 0.49 -0.55 8.37 8.92 3adpA1 LEU 34 HA 0.06 0.18 1.00 -0.75 4.35 4.83 3adpA1 LEU 34 HB2 0.03 -0.07 0.13 -0.04 1.64 1.70 3adpA1 LEU 34 HB3 0.03 -0.12 -0.00 -0.04 1.64 1.51 3adpA1 LEU 34 HG 0.05 0.21 -0.11 -0.04 1.64 1.75 3adpA1 LEU 34 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.78 3adpA1 LEU 34 HD23 0.08 0.00 -0.15 -0.04 0.89 0.77 3adpA1 TYR 35 H 0.11 0.62 0.34 -0.55 8.29 8.80 3adpA1 TYR 35 HA -0.01 0.28 0.96 -0.75 4.56 5.03 3adpA1 TYR 35 HB2 -0.03 0.06 -0.17 -0.04 3.06 2.89 3adpA1 TYR 35 HB3 -0.04 0.03 0.05 -0.04 2.98 2.99 3adpA1 TYR 35 HD2 -0.03 0.07 -0.21 -0.04 7.15 6.94 3adpA1 TYR 35 HE2 -0.03 0.13 -0.12 -0.04 6.85 6.79 3adpA1 ASP 36 H -0.65 0.45 0.19 -0.55 8.40 7.84 3adpA1 ASP 36 HA -0.31 0.06 0.70 -0.75 4.63 4.32 3adpA1 ASP 36 HB2 -0.11 0.02 -0.28 -0.04 2.71 2.30 3adpA1 ASP 36 HB3 -0.15 0.12 -0.09 -0.04 2.70 2.53 3adpA1 ILE 37 H -0.18 0.12 0.15 -0.55 8.25 7.79 3adpA1 ILE 37 HA -0.19 0.19 0.54 -0.75 4.18 3.96 3adpA1 ILE 37 HB -0.05 0.01 0.11 -0.04 1.89 1.91 3adpA1 ILE 37 HG12 -0.02 0.00 0.03 -0.04 1.49 1.46 3adpA1 ILE 37 HG13 -0.04 0.02 0.17 -0.04 1.21 1.32 3adpA1 ILE 37 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.78 3adpA1 ILE 37 HD13 0.01 0.02 0.06 -0.04 0.88 0.92 3adpA1 GLU 38 H -0.11 -0.01 -0.21 -0.55 8.60 7.72 3adpA1 GLU 38 HA -0.05 0.34 0.96 -0.75 4.29 4.78 3adpA1 GLU 38 HB2 -0.03 0.10 -0.01 -0.04 2.09 2.11 3adpA1 GLU 38 HB3 -0.04 -0.06 0.13 -0.04 1.99 1.98 3adpA1 GLU 38 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.36 3adpA1 GLU 38 HG3 -0.03 -0.36 -0.16 -0.04 2.34 1.75 3adpA1 PRO 39 HA -0.05 0.10 0.41 -0.51 4.44 4.39 3adpA1 PRO 39 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 3adpA1 PRO 39 HB3 -0.02 0.08 0.09 -0.04 2.02 2.12 3adpA1 PRO 39 HG2 -0.02 0.08 0.10 -0.04 2.03 2.15 3adpA1 PRO 39 HG3 -0.04 0.10 0.06 -0.04 2.03 2.11 3adpA1 PRO 39 HD2 -0.03 0.07 0.24 -0.04 3.68 3.92 3adpA1 PRO 39 HD3 -0.05 0.40 0.23 -0.04 3.65 4.20 3adpA1 ARG 40 H -0.02 0.16 -0.19 -0.55 8.46 7.85 3adpA1 ARG 40 HA -0.01 0.11 0.41 -0.75 4.34 4.09 3adpA1 ARG 40 HB2 -0.01 -0.02 0.00 -0.04 1.90 1.83 3adpA1 ARG 40 HB3 -0.01 0.05 0.02 -0.04 1.80 1.83 3adpA1 ARG 40 HG2 -0.01 0.05 0.03 -0.04 1.67 1.69 3adpA1 ARG 40 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 3adpA1 ARG 40 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 3adpA1 ARG 40 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 3adpA1 GLN 41 H -0.03 0.31 -0.37 -0.55 8.47 7.84 3adpA1 GLN 41 HA -0.01 0.11 0.52 -0.75 4.36 4.22 3adpA1 GLN 41 HB2 -0.04 0.13 0.10 -0.04 2.15 2.30 3adpA1 GLN 41 HB3 -0.02 0.05 -0.06 -0.04 2.02 1.94 3adpA1 GLN 41 HG2 -0.02 -0.05 -0.02 -0.04 2.40 2.27 3adpA1 GLN 41 HG3 -0.02 -0.06 -0.01 -0.04 2.39 2.27 3adpA1 GLN 41 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 3adpA1 GLN 41 HE22 0.00 -0.07 -0.07 -0.04 7.69 7.51 3adpA1 ILE 42 H -0.03 0.28 -0.19 -0.55 8.25 7.76 3adpA1 ILE 42 HA -0.01 0.10 0.50 -0.75 4.18 4.01 3adpA1 ILE 42 HB -0.03 0.13 0.16 -0.04 1.89 2.11 3adpA1 ILE 42 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.25 3adpA1 ILE 42 HG13 -0.07 0.07 -0.04 -0.04 1.21 1.13 3adpA1 ILE 42 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.75 3adpA1 ILE 42 HD13 -0.04 -0.01 -0.23 -0.04 0.88 0.55 3adpA1 THR 43 H -0.01 0.47 0.02 -0.55 8.28 8.21 3adpA1 THR 43 HA -0.00 0.08 0.38 -0.75 4.39 4.10 3adpA1 THR 43 HB -0.01 0.01 0.12 -0.04 4.32 4.40 3adpA1 THR 43 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 3adpA1 GLY 44 H -0.01 0.47 -0.25 -0.55 8.43 8.10 3adpA1 GLY 44 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 3adpA1 GLY 44 HA3 -0.00 0.07 0.30 -0.51 4.01 3.87 3adpA1 ALA 45 H 0.00 0.37 -0.39 -0.55 8.40 7.83 3adpA1 ALA 45 HA 0.01 -0.01 0.43 -0.75 4.34 4.02 3adpA1 ALA 45 HB3 0.02 0.08 0.15 -0.04 1.41 1.62 3adpA1 LEU 46 H 0.01 0.59 -0.06 -0.55 8.37 8.36 3adpA1 LEU 46 HA 0.01 0.07 0.37 -0.75 4.35 4.05 3adpA1 LEU 46 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 3adpA1 LEU 46 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 3adpA1 LEU 46 HG 0.01 0.11 0.03 -0.04 1.64 1.74 3adpA1 LEU 46 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3adpA1 LEU 46 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3adpA1 GLU 47 H 0.00 0.41 -0.31 -0.55 8.60 8.16 3adpA1 GLU 47 HA -0.00 0.04 0.46 -0.75 4.29 4.04 3adpA1 GLU 47 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 3adpA1 GLU 47 HB3 -0.00 0.07 0.17 -0.04 1.99 2.19 3adpA1 GLU 47 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.06 3adpA1 GLU 47 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.29 3adpA1 ASN 48 H -0.00 0.66 0.02 -0.55 8.53 8.67 3adpA1 ASN 48 HA -0.01 -0.01 0.45 -0.75 4.76 4.44 3adpA1 ASN 48 HB2 -0.01 0.11 0.15 -0.04 2.88 3.09 3adpA1 ASN 48 HB3 -0.01 -0.05 0.01 -0.04 2.79 2.69 3adpA1 ASN 48 HD21 -0.00 -0.05 -0.00 -0.04 7.03 6.94 3adpA1 ASN 48 HD22 -0.01 -0.09 -0.12 -0.04 7.74 7.48 3adpA1 ILE 49 H -0.00 0.72 -0.13 -0.55 8.25 8.28 3adpA1 ILE 49 HA -0.04 -0.00 0.40 -0.75 4.18 3.79 3adpA1 ILE 49 HB 0.01 0.10 0.12 -0.04 1.89 2.07 3adpA1 ILE 49 HG12 0.00 -0.01 0.02 -0.04 1.49 1.46 3adpA1 ILE 49 HG13 0.01 0.06 0.09 -0.04 1.21 1.33 3adpA1 ILE 49 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 3adpA1 ILE 49 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.75 3adpA1 ARG 50 H -0.00 0.50 -0.22 -0.55 8.46 8.18 3adpA1 ARG 50 HA -0.01 0.03 0.39 -0.75 4.34 3.99 3adpA1 ARG 50 HB2 0.00 0.09 0.16 -0.04 1.90 2.11 3adpA1 ARG 50 HB3 -0.00 0.11 0.20 -0.04 1.80 2.06 3adpA1 ARG 50 HG2 -0.00 -0.05 -0.23 -0.04 1.67 1.35 3adpA1 ARG 50 HG3 0.00 -0.03 0.03 -0.04 1.67 1.64 3adpA1 ARG 50 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.11 3adpA1 ARG 50 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 3adpA1 LYS 51 H -0.01 0.52 -0.14 -0.55 8.42 8.23 3adpA1 LYS 51 HA -0.01 0.00 0.44 -0.75 4.32 4.00 3adpA1 LYS 51 HB2 -0.01 0.07 0.17 -0.04 1.87 2.05 3adpA1 LYS 51 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 3adpA1 LYS 51 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3adpA1 LYS 51 HG3 -0.01 0.26 0.10 -0.04 1.46 1.78 3adpA1 LYS 51 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3adpA1 LYS 51 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 3adpA1 LYS 51 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3adpA1 LYS 51 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3adpA1 GLU 52 H -0.04 0.73 -0.05 -0.55 8.60 8.69 3adpA1 GLU 52 HA -0.05 -0.01 0.44 -0.75 4.29 3.92 3adpA1 GLU 52 HB2 -0.07 0.00 0.10 -0.04 2.09 2.08 3adpA1 GLU 52 HB3 -0.10 0.10 0.12 -0.04 1.99 2.06 3adpA1 GLU 52 HG2 -0.18 -0.03 -0.04 -0.04 2.34 2.05 3adpA1 GLU 52 HG3 -0.23 0.03 -0.14 -0.04 2.34 1.96 3adpA1 MET 53 H -0.05 0.70 -0.15 -0.55 8.47 8.42 3adpA1 MET 53 HA -0.08 0.03 0.40 -0.75 4.52 4.12 3adpA1 MET 53 HB2 -0.03 0.16 0.13 -0.04 2.15 2.37 3adpA1 MET 53 HB3 -0.02 0.07 0.14 -0.04 2.03 2.18 3adpA1 MET 53 HG2 0.00 0.07 0.03 -0.04 2.63 2.69 3adpA1 MET 53 HG3 -0.00 -0.14 -0.03 -0.04 2.56 2.35 3adpA1 MET 53 HE3 0.03 0.01 -0.11 -0.04 2.10 1.99 3adpA1 LYS 54 H -0.02 0.54 -0.16 -0.55 8.42 8.23 3adpA1 LYS 54 HA -0.00 -0.03 0.45 -0.75 4.32 3.98 3adpA1 LYS 54 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 3adpA1 LYS 54 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.71 3adpA1 LYS 54 HG2 -0.01 0.45 0.15 -0.04 1.46 2.01 3adpA1 LYS 54 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.35 3adpA1 LYS 54 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 3adpA1 LYS 54 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 3adpA1 LYS 54 HE2 0.00 0.06 -0.03 -0.04 2.99 2.98 3adpA1 LYS 54 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3adpA1 SER 55 H -0.02 0.52 -0.16 -0.55 8.46 8.25 3adpA1 SER 55 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 3adpA1 SER 55 HB2 -0.01 -0.00 0.12 -0.04 3.95 4.01 3adpA1 SER 55 HB3 -0.02 0.13 0.19 -0.04 3.93 4.19 3adpA1 LEU 56 H -0.03 0.67 -0.11 -0.55 8.37 8.35 3adpA1 LEU 56 HA 0.03 0.04 0.32 -0.75 4.35 3.99 3adpA1 LEU 56 HB2 -0.03 0.10 0.10 -0.04 1.64 1.77 3adpA1 LEU 56 HB3 0.05 -0.00 -0.33 -0.04 1.64 1.32 3adpA1 LEU 56 HG -0.09 0.10 0.04 -0.04 1.64 1.65 3adpA1 LEU 56 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.29 3adpA1 LEU 56 HD23 0.12 0.03 -0.06 -0.04 0.89 0.94 3adpA1 GLN 57 H 0.00 0.56 -0.18 -0.55 8.47 8.30 3adpA1 GLN 57 HA 0.02 -0.01 0.44 -0.75 4.36 4.06 3adpA1 GLN 57 HB2 0.01 -0.02 0.17 -0.04 2.15 2.28 3adpA1 GLN 57 HB3 0.01 0.16 0.24 -0.04 2.02 2.39 3adpA1 GLN 57 HG2 0.01 0.05 -0.24 -0.04 2.40 2.18 3adpA1 GLN 57 HG3 0.01 -0.04 0.07 -0.04 2.39 2.39 3adpA1 GLN 57 HE21 0.01 -0.04 0.04 -0.04 6.97 6.93 3adpA1 GLN 57 HE22 0.01 -0.05 0.08 -0.04 7.69 7.69 3adpA1 GLN 58 H 0.00 0.60 -0.12 -0.55 8.47 8.41 3adpA1 GLN 58 HA 0.01 -0.01 0.42 -0.75 4.36 4.02 3adpA1 GLN 58 HB2 0.00 0.00 0.14 -0.04 2.15 2.26 3adpA1 GLN 58 HB3 0.00 0.12 0.13 -0.04 2.02 2.23 3adpA1 GLN 58 HG2 0.00 0.02 -0.05 -0.04 2.40 2.33 3adpA1 GLN 58 HG3 0.00 -0.05 0.08 -0.04 2.39 2.38 3adpA1 GLN 58 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 3adpA1 GLN 58 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3adpA1 SER 59 H 0.01 0.38 -0.33 -0.55 8.46 7.97 3adpA1 SER 59 HA 0.00 0.11 0.81 -0.75 4.49 4.66 3adpA1 SER 59 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 3adpA1 SER 59 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.87 3adpA1 GLY 60 H 0.01 0.36 -0.45 -0.55 8.43 7.81 3adpA1 GLY 60 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 3adpA1 GLY 60 HA3 0.01 -0.01 0.39 -0.51 4.01 3.89 3adpA1 SER 61 H 0.04 0.72 -0.04 -0.55 8.46 8.64 3adpA1 SER 61 HA 0.06 0.26 0.87 -0.75 4.49 4.92 3adpA1 SER 61 HB2 0.09 -0.11 0.03 -0.04 3.95 3.91 3adpA1 SER 61 HB3 0.13 -0.02 0.12 -0.04 3.93 4.12 3adpA1 LEU 62 H 0.07 0.05 -0.20 -0.55 8.37 7.74 3adpA1 LEU 62 HA 0.19 0.01 0.52 -0.75 4.35 4.31 3adpA1 LEU 62 HB2 0.06 -0.00 -0.01 -0.04 1.64 1.64 3adpA1 LEU 62 HB3 0.08 0.19 -0.07 -0.04 1.64 1.79 3adpA1 LEU 62 HG 0.04 -0.10 -0.35 -0.04 1.64 1.18 3adpA1 LEU 62 HD13 0.03 0.00 0.02 -0.04 0.93 0.94 3adpA1 LEU 62 HD23 0.04 0.06 0.03 -0.04 0.89 0.98 3adpA1 LYS 63 H 0.24 0.03 0.16 -0.55 8.42 8.30 3adpA1 LYS 63 HA -0.00 0.13 0.60 -0.75 4.32 4.29 3adpA1 LYS 63 HB2 -0.03 -0.06 0.11 -0.04 1.87 1.85 3adpA1 LYS 63 HB3 -0.09 0.05 0.04 -0.04 1.79 1.74 3adpA1 LYS 63 HG2 -0.22 0.04 0.03 -0.04 1.46 1.26 3adpA1 LYS 63 HG3 -0.46 -0.04 0.05 -0.04 1.46 0.97 3adpA1 LYS 63 HD2 -0.65 -0.09 0.03 -0.04 1.69 0.94 3adpA1 LYS 63 HD3 -0.33 0.11 0.04 -0.04 1.68 1.46 3adpA1 LYS 63 HE2 -1.61 -0.05 0.10 -0.04 2.99 1.39 3adpA1 LYS 63 HE3 -0.67 -0.06 0.00 -0.04 2.99 2.23 3adpA1 GLY 64 H -0.01 0.09 0.14 -0.55 8.43 8.11 3adpA1 GLY 64 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 3adpA1 GLY 64 HA3 0.02 0.20 0.53 -0.51 4.01 4.25 3adpA1 SER 65 H 0.01 0.15 0.18 -0.55 8.46 8.26 3adpA1 SER 65 HA 0.01 0.24 0.83 -0.75 4.49 4.81 3adpA1 SER 65 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 3adpA1 SER 65 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 3adpA1 LEU 66 H 0.02 0.20 0.02 -0.55 8.37 8.07 3adpA1 LEU 66 HA 0.01 0.04 0.72 -0.75 4.35 4.37 3adpA1 LEU 66 HB2 0.03 0.13 0.08 -0.04 1.64 1.83 3adpA1 LEU 66 HB3 0.02 -0.08 0.01 -0.04 1.64 1.54 3adpA1 LEU 66 HG 0.01 -0.02 -0.01 -0.04 1.64 1.58 3adpA1 LEU 66 HD13 0.01 0.04 -0.05 -0.04 0.93 0.89 3adpA1 LEU 66 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 3adpA1 SER 67 H 0.01 0.05 0.16 -0.55 8.46 8.14 3adpA1 SER 67 HA 0.02 0.19 0.40 -0.75 4.49 4.35 3adpA1 SER 67 HB2 0.01 -0.02 0.15 -0.04 3.95 4.06 3adpA1 SER 67 HB3 0.01 0.13 0.15 -0.04 3.93 4.19 3adpA1 ALA 68 H 0.02 0.18 0.16 -0.55 8.40 8.22 3adpA1 ALA 68 HA 0.03 0.18 0.39 -0.75 4.34 4.18 3adpA1 ALA 68 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 3adpA1 GLU 69 H 0.01 0.05 -0.17 -0.55 8.60 7.94 3adpA1 GLU 69 HA 0.01 0.10 0.37 -0.75 4.29 4.02 3adpA1 GLU 69 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 3adpA1 GLU 69 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 3adpA1 GLU 69 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 3adpA1 GLU 69 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 3adpA1 GLU 70 H 0.02 0.03 -0.23 -0.55 8.60 7.87 3adpA1 GLU 70 HA 0.02 0.05 0.39 -0.75 4.29 4.00 3adpA1 GLU 70 HB2 0.01 -0.09 0.10 -0.04 2.09 2.07 3adpA1 GLU 70 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 3adpA1 GLU 70 HG2 0.01 0.10 -0.15 -0.04 2.34 2.27 3adpA1 GLU 70 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 3adpA1 GLN 71 H 0.03 0.53 -0.28 -0.55 8.47 8.21 3adpA1 GLN 71 HA 0.05 0.12 0.33 -0.75 4.36 4.10 3adpA1 GLN 71 HB2 0.04 0.00 0.07 -0.04 2.15 2.23 3adpA1 GLN 71 HB3 0.06 -0.04 -0.12 -0.04 2.02 1.88 3adpA1 GLN 71 HG2 0.06 0.13 -0.15 -0.04 2.40 2.40 3adpA1 GLN 71 HG3 0.04 0.10 -0.20 -0.04 2.39 2.29 3adpA1 GLN 71 HE21 0.08 0.05 -0.02 -0.04 6.97 7.04 3adpA1 GLN 71 HE22 0.05 0.35 -0.19 -0.04 7.69 7.85 3adpA1 LEU 72 H 0.03 0.56 -0.16 -0.55 8.37 8.25 3adpA1 LEU 72 HA 0.03 0.01 0.40 -0.75 4.35 4.04 3adpA1 LEU 72 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 3adpA1 LEU 72 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 3adpA1 LEU 72 HG 0.01 0.18 0.07 -0.04 1.64 1.86 3adpA1 LEU 72 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 3adpA1 LEU 72 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 3adpA1 SER 73 H 0.02 0.40 -0.27 -0.55 8.46 8.07 3adpA1 SER 73 HA 0.02 -0.00 0.39 -0.75 4.49 4.14 3adpA1 SER 73 HB2 0.02 -0.10 0.09 -0.04 3.95 3.92 3adpA1 SER 73 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 3adpA1 LEU 74 H 0.04 0.40 -0.48 -0.55 8.37 7.78 3adpA1 LEU 74 HA 0.04 0.00 0.52 -0.75 4.35 4.16 3adpA1 LEU 74 HB2 0.07 0.23 0.14 -0.04 1.64 2.03 3adpA1 LEU 74 HB3 0.08 0.01 0.12 -0.04 1.64 1.81 3adpA1 LEU 74 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 3adpA1 LEU 74 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 3adpA1 LEU 74 HD23 0.03 -0.03 -0.15 -0.04 0.89 0.69 3adpA1 ILE 75 H 0.04 0.45 -0.30 -0.55 8.25 7.89 3adpA1 ILE 75 HA 0.06 0.24 1.06 -0.75 4.18 4.79 3adpA1 ILE 75 HB 0.04 0.04 0.17 -0.04 1.89 2.10 3adpA1 ILE 75 HG12 0.10 0.00 -0.08 -0.04 1.49 1.46 3adpA1 ILE 75 HG13 0.07 0.15 -0.06 -0.04 1.21 1.33 3adpA1 ILE 75 HG23 0.06 -0.05 -0.14 -0.04 0.93 0.75 3adpA1 ILE 75 HD13 0.07 -0.04 -0.16 -0.04 0.88 0.71 3adpA1 SER 76 H 0.04 0.72 0.42 -0.55 8.46 9.09 3adpA1 SER 76 HA 0.02 0.12 0.80 -0.75 4.49 4.68 3adpA1 SER 76 HB2 0.02 -0.12 0.18 -0.04 3.95 3.98 3adpA1 SER 76 HB3 0.02 0.12 -0.14 -0.04 3.93 3.89 3adpA1 SER 77 H 0.02 0.18 0.22 -0.55 8.46 8.34 3adpA1 SER 77 HA 0.04 0.13 1.22 -0.75 4.49 5.12 3adpA1 SER 77 HB2 0.02 0.02 0.09 -0.04 3.95 4.04 3adpA1 SER 77 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 3adpA1 CYS 78 H 0.08 0.75 0.37 -0.55 8.50 9.14 3adpA1 CYS 78 HA 0.05 0.13 0.87 -0.75 4.58 4.87 3adpA1 CYS 78 HB2 0.10 -0.00 -0.08 -0.04 2.97 2.94 3adpA1 CYS 78 HB3 0.04 -0.07 -0.04 -0.04 2.97 2.86 3adpA1 THR 79 H 0.06 0.13 0.15 -0.55 8.28 8.08 3adpA1 THR 79 HA 0.10 0.18 0.78 -0.75 4.39 4.70 3adpA1 THR 79 HB 0.05 0.01 0.07 -0.04 4.32 4.41 3adpA1 THR 79 HG23 0.02 0.02 -0.03 -0.04 1.22 1.18 3adpA1 ASN 80 H 0.06 0.08 0.05 -0.55 8.53 8.17 3adpA1 ASN 80 HA 0.05 0.18 0.86 -0.75 4.76 5.09 3adpA1 ASN 80 HB2 0.02 0.09 0.04 -0.04 2.88 2.98 3adpA1 ASN 80 HB3 0.00 0.02 0.15 -0.04 2.79 2.93 3adpA1 ASN 80 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 3adpA1 ASN 80 HD22 0.00 0.06 0.01 -0.04 7.74 7.77 3adpA1 LEU 81 H -0.15 0.25 0.10 -0.55 8.37 8.03 3adpA1 LEU 81 HA -0.46 0.11 0.27 -0.75 4.35 3.52 3adpA1 LEU 81 HB2 -0.68 0.02 0.05 -0.04 1.64 0.99 3adpA1 LEU 81 HB3 -0.24 -0.01 0.06 -0.04 1.64 1.41 3adpA1 LEU 81 HG -0.26 0.06 -0.24 -0.04 1.64 1.16 3adpA1 LEU 81 HD13 -0.67 -0.00 -0.11 -0.04 0.93 0.10 3adpA1 LEU 81 HD23 -0.22 0.01 -0.12 -0.04 0.89 0.53 3adpA1 ALA 82 H -0.10 0.08 -0.10 -0.55 8.40 7.72 3adpA1 ALA 82 HA -0.09 0.15 0.31 -0.75 4.34 3.96 3adpA1 ALA 82 HB3 -0.05 0.01 0.03 -0.04 1.41 1.37 3adpA1 GLU 83 H -0.06 0.00 -0.44 -0.55 8.60 7.56 3adpA1 GLU 83 HA -0.04 0.12 0.50 -0.75 4.29 4.12 3adpA1 GLU 83 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 3adpA1 GLU 83 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 3adpA1 GLU 83 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.29 3adpA1 GLU 83 HG3 -0.02 -0.13 -0.01 -0.04 2.34 2.14 3adpA1 ALA 84 H -0.09 0.32 -0.17 -0.55 8.40 7.92 3adpA1 ALA 84 HA -0.04 0.05 0.31 -0.75 4.34 3.91 3adpA1 ALA 84 HB3 -0.11 -0.02 -0.06 -0.04 1.41 1.18 3adpA1 VAL 85 H -0.10 0.36 -0.39 -0.55 8.24 7.57 3adpA1 VAL 85 HA -0.10 0.08 0.41 -0.75 4.13 3.78 3adpA1 VAL 85 HB -0.10 -0.06 0.01 -0.04 2.12 1.93 3adpA1 VAL 85 HG13 -0.14 0.02 -0.13 -0.04 0.97 0.68 3adpA1 VAL 85 HG23 -0.08 0.04 -0.14 -0.04 0.95 0.73 3adpA1 GLU 86 H -0.05 0.32 -0.55 -0.55 8.60 7.77 3adpA1 GLU 86 HA -0.04 -0.06 0.41 -0.75 4.29 3.84 3adpA1 GLU 86 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.13 3adpA1 GLU 86 HB3 -0.03 0.14 0.12 -0.04 1.99 2.18 3adpA1 GLU 86 HG2 -0.02 0.04 -0.26 -0.04 2.34 2.06 3adpA1 GLU 86 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 3adpA1 GLY 87 H -0.03 0.07 0.20 -0.55 8.43 8.12 3adpA1 GLY 87 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.78 3adpA1 GLY 87 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 3adpA1 VAL 88 H -0.05 0.33 -0.34 -0.55 8.24 7.63 3adpA1 VAL 88 HA -0.04 0.18 0.75 -0.75 4.13 4.26 3adpA1 VAL 88 HB -0.09 0.02 -0.04 -0.04 2.12 1.98 3adpA1 VAL 88 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.54 3adpA1 VAL 88 HG23 -0.06 0.05 -0.35 -0.04 0.95 0.54 3adpA1 VAL 89 H -0.05 0.61 0.26 -0.55 8.24 8.51 3adpA1 VAL 89 HA -0.04 0.09 0.87 -0.75 4.13 4.29 3adpA1 VAL 89 HB -0.00 -0.05 0.05 -0.04 2.12 2.07 3adpA1 VAL 89 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3adpA1 VAL 89 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.83 3adpA1 HIS 90 H -0.10 0.29 0.14 -0.55 8.41 8.20 3adpA1 HIS 90 HA -0.16 0.15 0.82 -0.75 4.63 4.68 3adpA1 HIS 90 HB2 -0.22 0.07 -0.17 -0.04 3.26 2.90 3adpA1 HIS 90 HB3 -0.43 -0.00 0.03 -0.04 3.20 2.76 3adpA1 HIS 90 HD2 -0.53 -0.07 -0.35 -0.04 6.97 5.97 3adpA1 HIS 90 HE1 -0.12 -0.04 -0.14 -0.04 7.75 7.41 3adpA1 ILE 91 H -0.54 0.77 0.29 -0.55 8.25 8.22 3adpA1 ILE 91 HA -0.24 0.23 1.04 -0.75 4.18 4.46 3adpA1 ILE 91 HB -0.20 -0.02 0.17 -0.04 1.89 1.80 3adpA1 ILE 91 HG12 -0.16 0.03 -0.15 -0.04 1.49 1.18 3adpA1 ILE 91 HG13 -0.18 -0.02 -0.35 -0.04 1.21 0.63 3adpA1 ILE 91 HG23 -0.16 -0.03 -0.22 -0.04 0.93 0.49 3adpA1 ILE 91 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.55 3adpA1 GLN 92 H -0.22 0.68 0.29 -0.55 8.47 8.67 3adpA1 GLN 92 HA -0.24 0.29 1.00 -0.75 4.36 4.65 3adpA1 GLN 92 HB2 -0.28 0.03 -0.05 -0.04 2.15 1.80 3adpA1 GLN 92 HB3 -0.31 -0.05 0.13 -0.04 2.02 1.76 3adpA1 GLN 92 HG2 -2.20 -0.02 -0.10 -0.04 2.40 0.04 3adpA1 GLN 92 HG3 -0.50 -0.03 -0.28 -0.04 2.39 1.54 3adpA1 GLN 92 HE21 0.01 0.12 -0.31 -0.04 6.97 6.75 3adpA1 GLN 92 HE22 0.01 -0.10 -0.20 -0.04 7.69 7.36 3adpA1 GLU 93 H 0.00 0.95 0.42 -0.55 8.60 9.43 3adpA1 GLU 93 HA -0.07 0.03 0.74 -0.75 4.29 4.24 3adpA1 GLU 93 HB2 -0.31 0.04 0.05 -0.04 2.09 1.83 3adpA1 GLU 93 HB3 0.20 0.02 0.23 -0.04 1.99 2.40 3adpA1 GLU 93 HG2 -0.08 -0.04 0.07 -0.04 2.34 2.25 3adpA1 GLU 93 HG3 -0.34 0.02 0.02 -0.04 2.34 2.00 3adpA1 CYS 94 H 0.03 0.79 0.38 -0.55 8.50 9.15 3adpA1 CYS 94 HA 0.15 0.10 0.84 -0.75 4.58 4.92 3adpA1 CYS 94 HB2 0.12 0.28 0.16 -0.04 2.97 3.49 3adpA1 CYS 94 HB3 0.19 -0.26 0.14 -0.04 2.97 3.00 3adpA1 VAL 95 H 0.05 0.07 0.04 -0.55 8.24 7.84 3adpA1 VAL 95 HA 0.04 0.09 0.78 -0.75 4.13 4.29 3adpA1 VAL 95 HB 0.02 -0.00 0.14 -0.04 2.12 2.23 3adpA1 VAL 95 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 3adpA1 VAL 95 HG23 0.02 0.04 -0.10 -0.04 0.95 0.87 3adpA1 PRO 96 HA 0.04 0.05 0.39 -0.51 4.44 4.41 3adpA1 PRO 96 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 3adpA1 PRO 96 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 3adpA1 PRO 96 HG2 0.02 0.06 0.08 -0.04 2.03 2.14 3adpA1 PRO 96 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 3adpA1 PRO 96 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 3adpA1 PRO 96 HD3 0.02 0.11 0.24 -0.04 3.65 3.98 3adpA1 GLU 97 H 0.04 0.16 0.11 -0.55 8.60 8.36 3adpA1 GLU 97 HA 0.05 0.07 0.48 -0.75 4.29 4.13 3adpA1 GLU 97 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 3adpA1 GLU 97 HB3 0.02 0.04 0.24 -0.04 1.99 2.26 3adpA1 GLU 97 HG2 0.01 0.07 0.08 -0.04 2.34 2.45 3adpA1 GLU 97 HG3 0.01 0.00 0.01 -0.04 2.34 2.31 3adpA1 ASN 98 H 0.03 0.60 0.15 -0.55 8.53 8.77 3adpA1 ASN 98 HA 0.01 0.15 0.80 -0.75 4.76 4.96 3adpA1 ASN 98 HB2 0.01 0.10 -0.21 -0.04 2.88 2.74 3adpA1 ASN 98 HB3 0.02 0.02 0.02 -0.04 2.79 2.80 3adpA1 ASN 98 HD21 0.01 0.04 0.01 -0.04 7.03 7.04 3adpA1 ASN 98 HD22 0.01 0.09 0.00 -0.04 7.74 7.80 3adpA1 LEU 99 H 0.00 0.23 0.10 -0.55 8.37 8.15 3adpA1 LEU 99 HA 0.01 0.07 0.35 -0.75 4.35 4.03 3adpA1 LEU 99 HB2 -0.01 0.00 0.10 -0.04 1.64 1.69 3adpA1 LEU 99 HB3 -0.00 -0.00 0.12 -0.04 1.64 1.71 3adpA1 LEU 99 HG -0.01 0.06 -0.22 -0.04 1.64 1.43 3adpA1 LEU 99 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 3adpA1 LEU 99 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 3adpA1 ASP 100 H 0.01 0.10 -0.07 -0.55 8.40 7.89 3adpA1 ASP 100 HA 0.01 0.14 0.38 -0.75 4.63 4.41 3adpA1 ASP 100 HB2 0.01 -0.06 0.06 -0.04 2.71 2.67 3adpA1 ASP 100 HB3 0.01 0.07 -0.00 -0.04 2.70 2.74 3adpA1 LEU 101 H 0.02 0.05 -0.29 -0.55 8.37 7.60 3adpA1 LEU 101 HA 0.02 0.08 0.42 -0.75 4.35 4.11 3adpA1 LEU 101 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 3adpA1 LEU 101 HB3 0.02 0.12 0.12 -0.04 1.64 1.86 3adpA1 LEU 101 HG 0.01 0.00 -0.21 -0.04 1.64 1.40 3adpA1 LEU 101 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 3adpA1 LEU 101 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 3adpA1 LYS 102 H 0.04 0.54 0.02 -0.55 8.42 8.47 3adpA1 LYS 102 HA 0.04 -0.01 0.43 -0.75 4.32 4.03 3adpA1 LYS 102 HB2 0.08 0.05 0.10 -0.04 1.87 2.07 3adpA1 LYS 102 HB3 0.26 0.00 0.01 -0.04 1.79 2.03 3adpA1 LYS 102 HG2 0.09 -0.03 0.01 -0.04 1.46 1.48 3adpA1 LYS 102 HG3 0.06 0.09 0.05 -0.04 1.46 1.62 3adpA1 LYS 102 HD2 0.08 -0.03 -0.05 -0.04 1.69 1.65 3adpA1 LYS 102 HD3 0.20 -0.01 -0.01 -0.04 1.68 1.82 3adpA1 LYS 102 HE2 0.07 -0.14 -0.00 -0.04 2.99 2.88 3adpA1 LYS 102 HE3 0.11 -0.13 -0.01 -0.04 2.99 2.92 3adpA1 ARG 103 H 0.06 0.56 -0.16 -0.55 8.46 8.37 3adpA1 ARG 103 HA 0.15 0.15 0.45 -0.75 4.34 4.33 3adpA1 ARG 103 HB2 0.04 0.06 0.18 -0.04 1.90 2.14 3adpA1 ARG 103 HB3 0.05 -0.02 0.02 -0.04 1.80 1.80 3adpA1 ARG 103 HG2 0.01 0.16 0.13 -0.04 1.67 1.92 3adpA1 ARG 103 HG3 0.01 -0.04 0.09 -0.04 1.67 1.68 3adpA1 ARG 103 HD2 -0.01 0.10 0.03 -0.04 3.22 3.30 3adpA1 ARG 103 HD3 0.01 -0.14 -0.07 -0.04 3.22 2.98 3adpA1 LYS 104 H 0.04 0.42 -0.18 -0.55 8.42 8.15 3adpA1 LYS 104 HA 0.03 0.04 0.42 -0.75 4.32 4.05 3adpA1 LYS 104 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 3adpA1 LYS 104 HB3 0.01 0.09 0.18 -0.04 1.79 2.03 3adpA1 LYS 104 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 3adpA1 LYS 104 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 3adpA1 LYS 104 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 3adpA1 LYS 104 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 3adpA1 LYS 104 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3adpA1 LYS 104 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 3adpA1 ILE 105 H -0.01 0.51 -0.11 -0.55 8.25 8.09 3adpA1 ILE 105 HA -0.08 -0.01 0.40 -0.75 4.18 3.73 3adpA1 ILE 105 HB -0.27 0.13 0.20 -0.04 1.89 1.91 3adpA1 ILE 105 HG12 -0.04 0.26 0.07 -0.04 1.49 1.74 3adpA1 ILE 105 HG13 -0.08 -0.10 -0.01 -0.04 1.21 0.98 3adpA1 ILE 105 HG23 -0.38 -0.02 -0.14 -0.04 0.93 0.35 3adpA1 ILE 105 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 3adpA1 PHE 106 H 0.06 0.65 -0.06 -0.55 8.34 8.43 3adpA1 PHE 106 HA 0.04 0.00 0.44 -0.75 4.62 4.35 3adpA1 PHE 106 HB2 0.09 0.18 0.12 -0.04 3.15 3.51 3adpA1 PHE 106 HB3 0.17 -0.02 -0.00 -0.04 3.06 3.16 3adpA1 PHE 106 HD2 0.06 0.09 -0.07 -0.04 7.28 7.32 3adpA1 PHE 106 HE2 0.05 -0.06 -0.16 -0.04 7.38 7.17 3adpA1 PHE 106 HZ 0.15 -0.02 -0.28 -0.04 7.32 7.13 3adpA1 ALA 107 H 0.12 0.53 -0.24 -0.55 8.40 8.26 3adpA1 ALA 107 HA 0.09 0.01 0.46 -0.75 4.34 4.15 3adpA1 ALA 107 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 3adpA1 GLN 108 H 0.01 0.52 -0.17 -0.55 8.47 8.28 3adpA1 GLN 108 HA -0.01 0.03 0.44 -0.75 4.36 4.07 3adpA1 GLN 108 HB2 -0.05 0.11 0.15 -0.04 2.15 2.32 3adpA1 GLN 108 HB3 -0.04 -0.09 0.02 -0.04 2.02 1.87 3adpA1 GLN 108 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 3adpA1 GLN 108 HG3 -0.00 0.43 0.14 -0.04 2.39 2.91 3adpA1 GLN 108 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.86 3adpA1 GLN 108 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 3adpA1 LEU 109 H -0.03 0.47 -0.17 -0.55 8.37 8.10 3adpA1 LEU 109 HA -0.08 0.02 0.41 -0.75 4.35 3.95 3adpA1 LEU 109 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 3adpA1 LEU 109 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 3adpA1 LEU 109 HG -0.18 0.17 -0.00 -0.04 1.64 1.59 3adpA1 LEU 109 HD13 -0.25 -0.02 -0.13 -0.04 0.93 0.49 3adpA1 LEU 109 HD23 -0.16 -0.02 -0.11 -0.04 0.89 0.56 3adpA1 ASP 110 H 0.07 0.59 -0.19 -0.55 8.40 8.32 3adpA1 ASP 110 HA 0.14 0.00 0.36 -0.75 4.63 4.38 3adpA1 ASP 110 HB2 0.13 0.22 0.19 -0.04 2.71 3.20 3adpA1 ASP 110 HB3 0.09 0.16 0.14 -0.04 2.70 3.04 3adpA1 SER 111 H 0.03 0.30 -0.52 -0.55 8.46 7.72 3adpA1 SER 111 HA 0.06 0.10 0.62 -0.75 4.49 4.52 3adpA1 SER 111 HB2 0.01 -0.06 0.12 -0.04 3.95 3.98 3adpA1 SER 111 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 3adpA1 ILE 112 H -0.02 0.40 -0.24 -0.55 8.25 7.83 3adpA1 ILE 112 HA -0.02 0.22 1.08 -0.75 4.18 4.71 3adpA1 ILE 112 HB -0.06 -0.05 0.09 -0.04 1.89 1.83 3adpA1 ILE 112 HG12 -0.06 0.16 0.13 -0.04 1.49 1.67 3adpA1 ILE 112 HG13 -0.09 0.08 -0.16 -0.04 1.21 1.00 3adpA1 ILE 112 HG23 -0.04 -0.03 -0.15 -0.04 0.93 0.67 3adpA1 ILE 112 HD13 -0.11 -0.05 -0.19 -0.04 0.88 0.49 3adpA1 VAL 113 H -0.11 0.28 0.05 -0.55 8.24 7.91 3adpA1 VAL 113 HA -0.13 0.13 0.76 -0.75 4.13 4.14 3adpA1 VAL 113 HB -0.24 -0.05 0.07 -0.04 2.12 1.86 3adpA1 VAL 113 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.75 3adpA1 VAL 113 HG23 -0.54 0.05 -0.11 -0.04 0.95 0.31 3adpA1 ASP 114 H -0.14 0.06 0.14 -0.55 8.40 7.91 3adpA1 ASP 114 HA -0.02 0.20 0.63 -0.75 4.63 4.68 3adpA1 ASP 114 HB2 -0.02 -0.12 0.22 -0.04 2.71 2.75 3adpA1 ASP 114 HB3 -0.04 0.09 0.11 -0.04 2.70 2.82 3adpA1 ASP 115 H 0.01 0.12 0.13 -0.55 8.40 8.12 3adpA1 ASP 115 HA 0.10 0.22 0.62 -0.75 4.63 4.82 3adpA1 ASP 115 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 3adpA1 ASP 115 HB3 0.08 0.01 0.05 -0.04 2.70 2.80 3adpA1 ARG 116 H -0.04 -0.08 -0.21 -0.55 8.46 7.58 3adpA1 ARG 116 HA -0.02 0.16 0.73 -0.75 4.34 4.46 3adpA1 ARG 116 HB2 -0.02 -0.06 0.03 -0.04 1.90 1.81 3adpA1 ARG 116 HB3 -0.03 -0.05 0.10 -0.04 1.80 1.77 3adpA1 ARG 116 HG2 -0.02 0.09 -0.27 -0.04 1.67 1.42 3adpA1 ARG 116 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.59 3adpA1 ARG 116 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.16 3adpA1 ARG 116 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.09 3adpA1 VAL 117 H -0.08 -0.10 -0.05 -0.55 8.24 7.46 3adpA1 VAL 117 HA -0.07 0.18 0.32 -0.75 4.13 3.81 3adpA1 VAL 117 HB -0.10 0.14 0.06 -0.04 2.12 2.18 3adpA1 VAL 117 HG13 -0.17 -0.04 -0.13 -0.04 0.97 0.59 3adpA1 VAL 117 HG23 -0.14 -0.02 -0.49 -0.04 0.95 0.26 3adpA1 VAL 118 H -0.10 0.48 0.19 -0.55 8.24 8.26 3adpA1 VAL 118 HA -0.12 0.23 0.83 -0.75 4.13 4.32 3adpA1 VAL 118 HB -0.04 -0.06 0.21 -0.04 2.12 2.20 3adpA1 VAL 118 HG13 -0.10 -0.00 -0.22 -0.04 0.97 0.60 3adpA1 VAL 118 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 3adpA1 LEU 119 H -0.18 0.71 0.21 -0.55 8.37 8.57 3adpA1 LEU 119 HA -0.10 0.08 0.78 -0.75 4.35 4.35 3adpA1 LEU 119 HB2 -0.18 -0.06 0.11 -0.04 1.64 1.47 3adpA1 LEU 119 HB3 0.24 -0.08 -0.01 -0.04 1.64 1.76 3adpA1 LEU 119 HG -0.12 0.16 -0.16 -0.04 1.64 1.48 3adpA1 LEU 119 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 3adpA1 LEU 119 HD23 -0.09 0.00 -0.28 -0.04 0.89 0.48 3adpA1 SER 120 H -0.22 0.83 0.34 -0.55 8.46 8.87 3adpA1 SER 120 HA -0.05 0.38 1.13 -0.75 4.49 5.20 3adpA1 SER 120 HB2 -0.14 0.00 -0.17 -0.04 3.95 3.60 3adpA1 SER 120 HB3 -0.35 0.05 0.06 -0.04 3.93 3.65 3adpA1 SER 121 H 0.19 0.57 0.50 -0.55 8.46 9.17 3adpA1 SER 121 HA 0.32 0.11 1.00 -0.75 4.49 5.17 3adpA1 SER 121 HB2 0.46 0.04 0.05 -0.04 3.95 4.46 3adpA1 SER 121 HB3 0.27 0.06 0.18 -0.04 3.93 4.41 3adpA1 SER 122 H 0.21 0.41 0.28 -0.55 8.46 8.82 3adpA1 SER 122 HA 0.35 0.43 0.67 -0.75 4.49 5.19 3adpA1 SER 122 HB2 0.28 -0.11 0.12 -0.04 3.95 4.20 3adpA1 SER 122 HB3 0.44 -0.04 0.16 -0.04 3.93 4.45 3adpA1 SER 123 H 0.22 -0.05 -0.32 -0.55 8.46 7.77 3adpA1 SER 123 HA 0.15 -0.08 0.31 -0.75 4.49 4.11 3adpA1 SER 123 HB2 0.13 0.00 0.04 -0.04 3.95 4.08 3adpA1 SER 123 HB3 0.17 0.17 -0.05 -0.04 3.93 4.18 3adpA1 SER 124 H 0.07 -0.01 0.19 -0.55 8.46 8.17 3adpA1 SER 124 HA -0.41 0.29 0.61 -0.75 4.49 4.22 3adpA1 SER 124 HB2 -0.00 0.00 0.11 -0.04 3.95 4.01 3adpA1 SER 124 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 3adpA1 CYS 125 H -0.06 -0.22 -0.01 -0.55 8.50 7.66 3adpA1 CYS 125 HA -0.71 0.23 0.69 -0.75 4.58 4.04 3adpA1 CYS 125 HB2 -0.13 0.00 -0.08 -0.04 2.97 2.71 3adpA1 CYS 125 HB3 -0.25 -0.03 0.08 -0.04 2.97 2.73 3adpA1 LEU 126 H -0.02 -0.14 0.03 -0.55 8.37 7.69 3adpA1 LEU 126 HA -0.04 0.04 0.42 -0.75 4.35 4.01 3adpA1 LEU 126 HB2 0.02 -0.00 0.01 -0.04 1.64 1.62 3adpA1 LEU 126 HB3 -0.03 0.08 -0.06 -0.04 1.64 1.59 3adpA1 LEU 126 HG -0.01 -0.10 0.01 -0.04 1.64 1.50 3adpA1 LEU 126 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 3adpA1 LEU 126 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 3adpA1 LEU 127 H -0.02 0.07 0.16 -0.55 8.37 8.03 3adpA1 LEU 127 HA 0.18 0.27 0.54 -0.75 4.35 4.59 3adpA1 LEU 127 HB2 -0.01 -0.10 0.11 -0.04 1.64 1.60 3adpA1 LEU 127 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 3adpA1 LEU 127 HG -0.02 0.02 0.05 -0.04 1.64 1.64 3adpA1 LEU 127 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 3adpA1 LEU 127 HD23 0.09 0.01 -0.22 -0.04 0.89 0.72 3adpA1 PRO 128 HA -0.17 0.07 0.34 -0.51 4.44 4.18 3adpA1 PRO 128 HB2 0.10 0.04 -0.07 -0.04 2.28 2.32 3adpA1 PRO 128 HB3 0.38 0.04 -0.17 -0.04 2.02 2.23 3adpA1 PRO 128 HG2 0.07 0.20 -0.30 -0.04 2.03 1.95 3adpA1 PRO 128 HG3 0.14 0.08 -0.03 -0.04 2.03 2.18 3adpA1 PRO 128 HD2 0.10 0.06 0.17 -0.04 3.68 3.97 3adpA1 PRO 128 HD3 0.20 0.24 0.19 -0.04 3.65 4.24 3adpA1 SER 129 H -0.03 0.15 -0.22 -0.55 8.46 7.81 3adpA1 SER 129 HA -0.05 0.07 0.42 -0.75 4.49 4.17 3adpA1 SER 129 HB2 -0.07 0.06 0.04 -0.04 3.95 3.94 3adpA1 SER 129 HB3 -0.16 0.04 0.10 -0.04 3.93 3.88 3adpA1 LYS 130 H -0.05 0.18 -0.32 -0.55 8.42 7.67 3adpA1 LYS 130 HA -0.02 0.15 0.57 -0.75 4.32 4.26 3adpA1 LYS 130 HB2 -0.06 0.04 0.07 -0.04 1.87 1.88 3adpA1 LYS 130 HB3 -0.04 -0.01 0.03 -0.04 1.79 1.73 3adpA1 LYS 130 HG2 -0.03 -0.08 -0.01 -0.04 1.46 1.30 3adpA1 LYS 130 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 3adpA1 LYS 130 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 3adpA1 LYS 130 HD3 -0.01 0.06 -0.10 -0.04 1.68 1.59 3adpA1 LYS 130 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3adpA1 LYS 130 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3adpA1 LEU 131 H -0.24 0.22 -0.24 -0.55 8.37 7.57 3adpA1 LEU 131 HA -0.22 0.10 0.60 -0.75 4.35 4.07 3adpA1 LEU 131 HB2 -1.33 0.03 0.03 -0.04 1.64 0.33 3adpA1 LEU 131 HB3 -1.20 0.00 -0.11 -0.04 1.64 0.29 3adpA1 LEU 131 HG -0.23 0.01 -0.24 -0.04 1.64 1.14 3adpA1 LEU 131 HD13 -0.27 -0.01 -0.26 -0.04 0.93 0.35 3adpA1 LEU 131 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 3adpA1 PHE 132 H -0.16 0.56 0.05 -0.55 8.34 8.24 3adpA1 PHE 132 HA -0.09 0.26 0.94 -0.75 4.62 4.98 3adpA1 PHE 132 HB2 -0.11 0.00 -0.02 -0.04 3.15 2.99 3adpA1 PHE 132 HB3 -0.20 -0.03 0.06 -0.04 3.06 2.84 3adpA1 PHE 132 HD2 -0.28 0.02 -0.12 -0.04 7.28 6.86 3adpA1 PHE 132 HE2 -1.34 -0.01 -0.17 -0.04 7.38 5.82 3adpA1 PHE 132 HZ -0.36 0.03 -0.10 -0.04 7.32 6.85 3adpA1 THR 133 H 0.14 0.22 -0.09 -0.55 8.28 8.00 3adpA1 THR 133 HA 0.08 -0.03 0.42 -0.75 4.39 4.10 3adpA1 THR 133 HB 0.09 0.06 0.10 -0.04 4.32 4.53 3adpA1 THR 133 HG23 0.09 -0.01 -0.05 -0.04 1.22 1.21 3adpA1 GLY 134 H 0.01 0.12 0.17 -0.55 8.43 8.18 3adpA1 GLY 134 HA2 0.01 -0.01 0.32 -0.51 4.01 3.81 3adpA1 GLY 134 HA3 0.02 0.16 0.63 -0.51 4.01 4.31 3adpA1 LEU 135 H 0.00 0.40 -0.20 -0.55 8.37 8.03 3adpA1 LEU 135 HA 0.02 0.10 0.55 -0.75 4.35 4.27 3adpA1 LEU 135 HB2 0.00 0.03 0.03 -0.04 1.64 1.67 3adpA1 LEU 135 HB3 0.06 -0.12 -0.06 -0.04 1.64 1.48 3adpA1 LEU 135 HG 0.09 0.14 -0.18 -0.04 1.64 1.65 3adpA1 LEU 135 HD13 0.21 -0.00 -0.05 -0.04 0.93 1.04 3adpA1 LEU 135 HD23 0.11 0.01 -0.15 -0.04 0.89 0.81 3adpA1 ALA 136 H -0.02 0.20 0.17 -0.55 8.40 8.19 3adpA1 ALA 136 HA -0.11 0.08 0.43 -0.75 4.34 3.99 3adpA1 ALA 136 HB3 -0.20 0.04 0.11 -0.04 1.41 1.31 3adpA1 HIS 137 H 0.00 0.09 -0.16 -0.55 8.41 7.81 3adpA1 HIS 137 HA -0.06 0.19 0.66 -0.75 4.63 4.67 3adpA1 HIS 137 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.19 3adpA1 HIS 137 HB3 -0.07 0.04 0.13 -0.04 3.20 3.26 3adpA1 HIS 137 HD2 -0.02 0.03 0.15 -0.04 6.97 7.08 3adpA1 HIS 137 HE1 -0.03 -0.14 -0.29 -0.04 7.75 7.25 3adpA1 VAL 138 H -0.08 0.46 -0.64 -0.55 8.24 7.43 3adpA1 VAL 138 HA -0.19 0.04 0.28 -0.75 4.13 3.51 3adpA1 VAL 138 HB -0.16 0.13 0.08 -0.04 2.12 2.13 3adpA1 VAL 138 HG13 -0.13 0.04 -0.08 -0.04 0.97 0.76 3adpA1 VAL 138 HG23 -0.58 -0.04 -0.14 -0.04 0.95 0.14 3adpA1 LYS 139 H -0.08 0.16 -0.29 -0.55 8.42 7.66 3adpA1 LYS 139 HA -0.07 0.22 0.39 -0.75 4.32 4.10 3adpA1 LYS 139 HB2 -0.04 0.03 0.05 -0.04 1.87 1.87 3adpA1 LYS 139 HB3 -0.04 -0.07 0.13 -0.04 1.79 1.77 3adpA1 LYS 139 HG2 -0.03 0.22 0.11 -0.04 1.46 1.71 3adpA1 LYS 139 HG3 -0.05 -0.06 0.06 -0.04 1.46 1.37 3adpA1 LYS 139 HD2 -0.03 -0.01 0.04 -0.04 1.69 1.65 3adpA1 LYS 139 HD3 -0.03 0.02 0.05 -0.04 1.68 1.67 3adpA1 LYS 139 HE2 -0.02 -0.02 0.06 -0.04 2.99 2.97 3adpA1 LYS 139 HE3 -0.02 0.01 0.06 -0.04 2.99 3.01 3adpA1 GLN 140 H -0.08 0.41 -0.42 -0.55 8.47 7.83 3adpA1 GLN 140 HA -0.09 0.09 0.74 -0.75 4.36 4.35 3adpA1 GLN 140 HB2 -0.07 0.06 0.07 -0.04 2.15 2.18 3adpA1 GLN 140 HB3 -0.09 0.17 0.22 -0.04 2.02 2.27 3adpA1 GLN 140 HG2 -0.03 0.11 -0.13 -0.04 2.40 2.30 3adpA1 GLN 140 HG3 -0.01 -0.24 -0.14 -0.04 2.39 1.96 3adpA1 GLN 140 HE21 -0.20 0.34 0.04 -0.04 6.97 7.12 3adpA1 GLN 140 HE22 -0.11 0.68 -0.14 -0.04 7.69 8.08 3adpA1 CYS 141 H -0.28 0.38 -0.26 -0.55 8.50 7.79 3adpA1 CYS 141 HA -0.54 0.35 0.97 -0.75 4.58 4.61 3adpA1 CYS 141 HB2 -0.77 0.03 0.13 -0.04 2.97 2.31 3adpA1 CYS 141 HB3 -2.73 -0.07 0.03 -0.04 2.97 0.16 3adpA1 ILE 142 H -0.60 0.57 0.42 -0.55 8.25 8.09 3adpA1 ILE 142 HA -0.09 0.02 0.61 -0.75 4.18 3.96 3adpA1 ILE 142 HB -0.11 0.11 -0.42 -0.04 1.89 1.43 3adpA1 ILE 142 HG12 -0.01 0.15 -0.12 -0.04 1.49 1.48 3adpA1 ILE 142 HG13 -0.02 -0.04 -0.19 -0.04 1.21 0.91 3adpA1 ILE 142 HG23 -0.05 0.00 -0.33 -0.04 0.93 0.51 3adpA1 ILE 142 HD13 -0.00 -0.01 -0.20 -0.04 0.88 0.63 3adpA1 VAL 143 H 0.04 0.72 0.34 -0.55 8.24 8.79 3adpA1 VAL 143 HA 0.16 0.00 1.03 -0.75 4.13 4.57 3adpA1 VAL 143 HB -0.07 0.03 0.29 -0.04 2.12 2.33 3adpA1 VAL 143 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 3adpA1 VAL 143 HG23 0.17 -0.03 -0.05 -0.04 0.95 1.00 3adpA1 ALA 144 H 0.14 0.70 0.13 -0.55 8.40 8.83 3adpA1 ALA 144 HA 0.10 0.19 0.70 -0.75 4.34 4.58 3adpA1 ALA 144 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.40 3adpA1 HIS 145 H 0.16 0.58 0.06 -0.55 8.41 8.66 3adpA1 HIS 145 HA 0.23 0.19 0.76 -0.75 4.63 5.07 3adpA1 HIS 145 HB2 0.17 0.12 0.01 -0.04 3.26 3.52 3adpA1 HIS 145 HB3 0.04 -0.13 0.20 -0.04 3.20 3.27 3adpA1 HIS 145 HD2 0.17 0.14 -0.06 -0.04 6.97 7.17 3adpA1 HIS 145 HE1 0.08 -0.15 0.01 -0.04 7.75 7.65 3adpA1 PRO 146 HA -0.22 0.35 0.65 -0.51 4.44 4.70 3adpA1 PRO 146 HB2 -0.48 0.01 0.03 -0.04 2.28 1.80 3adpA1 PRO 146 HB3 -0.61 0.08 0.03 -0.04 2.02 1.47 3adpA1 PRO 146 HG2 -0.09 -0.09 -0.06 -0.04 2.03 1.75 3adpA1 PRO 146 HG3 -0.08 -0.02 0.04 -0.04 2.03 1.93 3adpA1 PRO 146 HD2 0.31 0.13 0.34 -0.04 3.68 4.41 3adpA1 PRO 146 HD3 0.63 0.41 0.32 -0.04 3.65 4.97 3adpA1 VAL 147 H -0.26 0.41 0.11 -0.55 8.24 7.95 3adpA1 VAL 147 HA -0.18 0.07 0.90 -0.75 4.13 4.17 3adpA1 VAL 147 HB -0.13 0.09 -0.01 -0.04 2.12 2.04 3adpA1 VAL 147 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.74 3adpA1 VAL 147 HG23 -0.14 0.03 -0.21 -0.04 0.95 0.59 3adpA1 ASN 148 H -0.05 0.09 0.07 -0.55 8.53 8.09 3adpA1 ASN 148 HA -0.10 0.00 0.53 -0.75 4.76 4.44 3adpA1 ASN 148 HB2 -0.02 -0.04 0.08 -0.04 2.88 2.85 3adpA1 ASN 148 HB3 -0.00 -0.00 0.13 -0.04 2.79 2.87 3adpA1 ASN 148 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 3adpA1 ASN 148 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 3adpA1 PRO 149 HA -0.10 0.01 0.44 -0.51 4.44 4.29 3adpA1 PRO 149 HB2 -0.18 -0.01 0.06 -0.04 2.28 2.11 3adpA1 PRO 149 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3adpA1 PRO 149 HG2 0.16 -0.03 0.21 -0.04 2.03 2.33 3adpA1 PRO 149 HG3 0.25 0.05 0.11 -0.04 2.03 2.41 3adpA1 PRO 149 HD2 0.03 0.16 0.43 -0.04 3.68 4.27 3adpA1 PRO 149 HD3 0.04 0.05 -0.02 -0.04 3.65 3.68 3adpA1 PRO 150 HA -0.26 0.39 0.48 -0.51 4.44 4.54 3adpA1 PRO 150 HB2 -0.43 -0.03 -0.06 -0.04 2.28 1.73 3adpA1 PRO 150 HB3 -0.61 0.09 0.02 -0.04 2.02 1.48 3adpA1 PRO 150 HG2 -0.39 -0.04 -0.02 -0.04 2.03 1.54 3adpA1 PRO 150 HG3 -0.31 0.01 -0.23 -0.04 2.03 1.45 3adpA1 PRO 150 HD2 -0.20 0.05 0.14 -0.04 3.68 3.64 3adpA1 PRO 150 HD3 -0.15 -0.06 0.15 -0.04 3.65 3.54 3adpA1 TYR 151 H -0.24 -0.05 -0.30 -0.55 8.29 7.16 3adpA1 TYR 151 HA -0.28 0.17 0.37 -0.75 4.56 4.07 3adpA1 TYR 151 HB2 -0.40 -0.13 0.04 -0.04 3.06 2.53 3adpA1 TYR 151 HB3 -0.92 -0.01 -0.07 -0.04 2.98 1.94 3adpA1 TYR 151 HD2 -0.15 -0.01 -0.08 -0.04 7.15 6.87 3adpA1 TYR 151 HE2 -0.02 0.17 -0.08 -0.04 6.85 6.88 3adpA1 TYR 152 H -0.25 0.20 -0.25 -0.55 8.29 7.44 3adpA1 TYR 152 HA -0.07 0.25 0.88 -0.75 4.56 4.87 3adpA1 TYR 152 HB2 -0.05 -0.01 0.00 -0.04 3.06 2.96 3adpA1 TYR 152 HB3 -0.05 0.04 -0.26 -0.04 2.98 2.67 3adpA1 TYR 152 HD2 0.01 0.09 -0.06 -0.04 7.15 7.15 3adpA1 TYR 152 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.82 3adpA1 ILE 153 H -0.06 0.47 0.07 -0.55 8.25 8.19 3adpA1 ILE 153 HA -0.05 0.16 0.79 -0.75 4.18 4.33 3adpA1 ILE 153 HB -0.09 0.12 -0.06 -0.04 1.89 1.83 3adpA1 ILE 153 HG12 -0.03 0.05 -0.10 -0.04 1.49 1.37 3adpA1 ILE 153 HG13 0.01 -0.03 -0.12 -0.04 1.21 1.03 3adpA1 ILE 153 HG23 -0.07 -0.05 -0.11 -0.04 0.93 0.66 3adpA1 ILE 153 HD13 -0.02 -0.00 -0.15 -0.04 0.88 0.66 3adpA1 PRO 154 HA -0.16 0.20 0.47 -0.51 4.44 4.44 3adpA1 PRO 154 HB2 -0.09 -0.09 -0.01 -0.04 2.28 2.05 3adpA1 PRO 154 HB3 -0.11 0.23 0.07 -0.04 2.02 2.16 3adpA1 PRO 154 HG2 -0.07 -0.09 0.04 -0.04 2.03 1.87 3adpA1 PRO 154 HG3 -0.06 0.10 0.05 -0.04 2.03 2.07 3adpA1 PRO 154 HD2 -0.07 -0.01 0.25 -0.04 3.68 3.81 3adpA1 PRO 154 HD3 -0.07 0.40 0.15 -0.04 3.65 4.09 3adpA1 LEU 155 H -0.09 0.05 -0.19 -0.55 8.37 7.58 3adpA1 LEU 155 HA -0.07 0.28 0.39 -0.75 4.35 4.19 3adpA1 LEU 155 HB2 -0.06 0.01 0.05 -0.04 1.64 1.60 3adpA1 LEU 155 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 3adpA1 LEU 155 HG -0.05 0.00 -0.43 -0.04 1.64 1.13 3adpA1 LEU 155 HD13 -0.03 0.06 -0.04 -0.04 0.93 0.88 3adpA1 LEU 155 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.70 3adpA1 VAL 156 H -0.06 0.47 0.08 -0.55 8.24 8.18 3adpA1 VAL 156 HA -0.05 0.27 0.67 -0.75 4.13 4.27 3adpA1 VAL 156 HB -0.01 -0.07 -0.09 -0.04 2.12 1.92 3adpA1 VAL 156 HG13 0.18 -0.02 -0.43 -0.04 0.97 0.67 3adpA1 VAL 156 HG23 -0.04 0.06 -0.28 -0.04 0.95 0.65 3adpA1 GLU 157 H 0.02 0.73 0.17 -0.55 8.60 8.98 3adpA1 GLU 157 HA -0.00 0.07 0.76 -0.75 4.29 4.37 3adpA1 GLU 157 HB2 0.12 0.03 0.22 -0.04 2.09 2.41 3adpA1 GLU 157 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.83 3adpA1 GLU 157 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 3adpA1 GLU 157 HG3 0.09 0.15 -0.02 -0.04 2.34 2.52 3adpA1 LEU 158 H -0.01 0.54 0.37 -0.55 8.37 8.73 3adpA1 LEU 158 HA -0.01 0.32 0.92 -0.75 4.35 4.82 3adpA1 LEU 158 HB2 0.03 -0.00 0.31 -0.04 1.64 1.93 3adpA1 LEU 158 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 3adpA1 LEU 158 HG 0.02 0.04 0.02 -0.04 1.64 1.68 3adpA1 LEU 158 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.83 3adpA1 LEU 158 HD23 0.04 0.00 -0.18 -0.04 0.89 0.71 3adpA1 VAL 159 H -0.11 0.68 0.32 -0.55 8.24 8.59 3adpA1 VAL 159 HA -0.10 0.30 0.97 -0.75 4.13 4.54 3adpA1 VAL 159 HB -0.31 -0.08 0.17 -0.04 2.12 1.86 3adpA1 VAL 159 HG13 -0.11 0.01 -0.03 -0.04 0.97 0.80 3adpA1 VAL 159 HG23 -0.98 0.03 -0.19 -0.04 0.95 -0.23 3adpA1 PRO 160 HA 0.03 0.09 0.77 -0.51 4.44 4.81 3adpA1 PRO 160 HB2 0.02 0.19 0.03 -0.04 2.28 2.48 3adpA1 PRO 160 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 3adpA1 PRO 160 HG2 0.01 -0.07 -0.09 -0.04 2.03 1.84 3adpA1 PRO 160 HG3 0.00 0.09 -0.01 -0.04 2.03 2.07 3adpA1 PRO 160 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 3adpA1 PRO 160 HD3 -0.02 0.23 0.07 -0.04 3.65 3.89 3adpA1 HIS 161 H 0.12 0.26 0.21 -0.55 8.41 8.46 3adpA1 HIS 161 HA 0.07 0.02 0.57 -0.75 4.63 4.54 3adpA1 HIS 161 HB2 0.21 0.02 -0.02 -0.04 3.26 3.44 3adpA1 HIS 161 HB3 0.01 0.10 0.07 -0.04 3.20 3.33 3adpA1 HIS 161 HD2 0.15 0.14 -0.20 -0.04 6.97 7.02 3adpA1 HIS 161 HE1 0.02 0.06 -0.03 -0.04 7.75 7.75 3adpA1 PRO 162 HA 0.00 0.16 0.42 -0.51 4.44 4.52 3adpA1 PRO 162 HB2 -0.03 0.00 0.03 -0.04 2.28 2.23 3adpA1 PRO 162 HB3 -0.03 0.07 0.11 -0.04 2.02 2.12 3adpA1 PRO 162 HG2 -0.20 0.02 0.09 -0.04 2.03 1.89 3adpA1 PRO 162 HG3 -0.12 0.07 0.09 -0.04 2.03 2.04 3adpA1 PRO 162 HD2 -1.44 0.06 0.16 -0.04 3.68 2.42 3adpA1 PRO 162 HD3 -0.37 0.07 0.20 -0.04 3.65 3.51 3adpA1 GLU 163 H 0.89 -0.04 -0.47 -0.55 8.60 8.43 3adpA1 GLU 163 HA 0.08 0.23 0.72 -0.75 4.29 4.56 3adpA1 GLU 163 HB2 -0.05 -0.04 -0.12 -0.04 2.09 1.84 3adpA1 GLU 163 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 3adpA1 GLU 163 HG2 0.08 0.07 -0.09 -0.04 2.34 2.36 3adpA1 GLU 163 HG3 0.26 -0.10 -0.14 -0.04 2.34 2.32 3adpA1 THR 164 H 0.13 0.33 -0.25 -0.55 8.28 7.94 3adpA1 THR 164 HA -0.05 0.10 0.54 -0.75 4.39 4.23 3adpA1 THR 164 HB 0.02 0.05 0.16 -0.04 4.32 4.51 3adpA1 THR 164 HG23 -0.05 0.04 -0.06 -0.04 1.22 1.12 3adpA1 SER 165 H -0.04 0.48 0.41 -0.55 8.46 8.77 3adpA1 SER 165 HA -0.01 0.18 0.54 -0.75 4.49 4.45 3adpA1 SER 165 HB2 -0.01 -0.05 0.18 -0.04 3.95 4.02 3adpA1 SER 165 HB3 -0.02 0.07 0.21 -0.04 3.93 4.15 3adpA1 PRO 166 HA -0.01 0.11 0.46 -0.51 4.44 4.49 3adpA1 PRO 166 HB2 -0.01 -0.00 0.08 -0.04 2.28 2.31 3adpA1 PRO 166 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 3adpA1 PRO 166 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 3adpA1 PRO 166 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 3adpA1 PRO 166 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 3adpA1 PRO 166 HD3 -0.01 0.24 0.25 -0.04 3.65 4.09 3adpA1 ALA 167 H -0.01 0.15 -0.14 -0.55 8.40 7.85 3adpA1 ALA 167 HA -0.00 0.05 0.36 -0.75 4.34 4.00 3adpA1 ALA 167 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3adpA1 THR 168 H -0.02 0.12 -0.30 -0.55 8.28 7.54 3adpA1 THR 168 HA -0.02 0.08 0.38 -0.75 4.39 4.08 3adpA1 THR 168 HB -0.04 0.12 0.13 -0.04 4.32 4.49 3adpA1 THR 168 HG23 -0.07 -0.01 -0.28 -0.04 1.22 0.82 3adpA1 VAL 169 H -0.01 0.38 -0.21 -0.55 8.24 7.85 3adpA1 VAL 169 HA 0.02 0.04 0.36 -0.75 4.13 3.79 3adpA1 VAL 169 HB -0.00 0.07 0.12 -0.04 2.12 2.26 3adpA1 VAL 169 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.79 3adpA1 VAL 169 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.87 3adpA1 ASP 170 H 0.00 0.74 -0.01 -0.55 8.40 8.59 3adpA1 ASP 170 HA 0.01 0.01 0.38 -0.75 4.63 4.27 3adpA1 ASP 170 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 3adpA1 ASP 170 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.61 3adpA1 ARG 171 H 0.02 0.74 -0.11 -0.55 8.46 8.56 3adpA1 ARG 171 HA 0.04 0.00 0.42 -0.75 4.34 4.04 3adpA1 ARG 171 HB2 0.02 0.13 0.14 -0.04 1.90 2.14 3adpA1 ARG 171 HB3 0.02 -0.01 -0.03 -0.04 1.80 1.75 3adpA1 ARG 171 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 3adpA1 ARG 171 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 3adpA1 ARG 171 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.08 3adpA1 ARG 171 HD3 -0.00 -0.01 -0.12 -0.04 3.22 3.05 3adpA1 THR 172 H 0.04 0.50 -0.25 -0.55 8.28 8.02 3adpA1 THR 172 HA 0.02 0.03 0.40 -0.75 4.39 4.09 3adpA1 THR 172 HB 0.05 0.07 0.05 -0.04 4.32 4.45 3adpA1 THR 172 HG23 0.06 -0.03 -0.13 -0.04 1.22 1.08 3adpA1 HIS 173 H 0.13 0.56 -0.18 -0.55 8.41 8.38 3adpA1 HIS 173 HA 0.01 -0.00 0.36 -0.75 4.63 4.24 3adpA1 HIS 173 HB2 0.00 0.07 0.06 -0.04 3.26 3.35 3adpA1 HIS 173 HB3 0.00 0.09 0.12 -0.04 3.20 3.37 3adpA1 HIS 173 HD2 -0.00 -0.08 -0.24 -0.04 6.97 6.60 3adpA1 HIS 173 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 3adpA1 ALA 174 H 0.12 0.57 -0.15 -0.55 8.40 8.40 3adpA1 ALA 174 HA 0.11 0.02 0.38 -0.75 4.34 4.10 3adpA1 ALA 174 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 3adpA1 LEU 175 H 0.03 0.51 -0.22 -0.55 8.37 8.15 3adpA1 LEU 175 HA 0.06 0.04 0.42 -0.75 4.35 4.11 3adpA1 LEU 175 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 3adpA1 LEU 175 HB3 -0.06 0.04 0.13 -0.04 1.64 1.71 3adpA1 LEU 175 HG -0.04 -0.01 -0.29 -0.04 1.64 1.26 3adpA1 LEU 175 HD13 -0.26 -0.01 -0.03 -0.04 0.93 0.60 3adpA1 LEU 175 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.31 3adpA1 MET 176 H -0.03 0.65 -0.14 -0.55 8.47 8.40 3adpA1 MET 176 HA -0.05 -0.01 0.31 -0.75 4.52 4.02 3adpA1 MET 176 HB2 -0.11 0.12 0.09 -0.04 2.15 2.20 3adpA1 MET 176 HB3 -0.06 -0.05 -0.12 -0.04 2.03 1.75 3adpA1 MET 176 HG2 -0.02 0.24 0.02 -0.04 2.63 2.83 3adpA1 MET 176 HG3 0.02 -0.10 -0.11 -0.04 2.56 2.33 3adpA1 MET 176 HE3 -0.13 -0.01 -0.15 -0.04 2.10 1.77 3adpA1 ARG 177 H -0.06 0.43 -0.30 -0.55 8.46 7.99 3adpA1 ARG 177 HA -0.06 0.27 0.45 -0.75 4.34 4.25 3adpA1 ARG 177 HB2 -0.06 0.03 0.11 -0.04 1.90 1.93 3adpA1 ARG 177 HB3 0.02 0.07 0.12 -0.04 1.80 1.97 3adpA1 ARG 177 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.55 3adpA1 ARG 177 HG3 -0.02 0.05 0.07 -0.04 1.67 1.73 3adpA1 ARG 177 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.22 3adpA1 ARG 177 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 3adpA1 LYS 178 H 0.03 0.40 -0.26 -0.55 8.42 8.04 3adpA1 LYS 178 HA 0.05 -0.01 0.42 -0.75 4.32 4.02 3adpA1 LYS 178 HB2 0.11 0.00 0.14 -0.04 1.87 2.08 3adpA1 LYS 178 HB3 0.17 0.14 0.18 -0.04 1.79 2.24 3adpA1 LYS 178 HG2 0.19 0.04 -0.09 -0.04 1.46 1.56 3adpA1 LYS 178 HG3 0.09 -0.07 0.09 -0.04 1.46 1.52 3adpA1 LYS 178 HD2 0.19 -0.07 -0.01 -0.04 1.69 1.76 3adpA1 LYS 178 HD3 0.58 -0.00 -0.02 -0.04 1.68 2.20 3adpA1 LYS 178 HE2 -0.09 -0.05 -0.01 -0.04 2.99 2.79 3adpA1 LYS 178 HE3 -0.15 0.17 0.01 -0.04 2.99 2.98 3adpA1 ILE 179 H 0.01 0.35 -0.30 -0.55 8.25 7.77 3adpA1 ILE 179 HA 0.05 0.14 0.66 -0.75 4.18 4.27 3adpA1 ILE 179 HB -0.12 0.02 -0.01 -0.04 1.89 1.74 3adpA1 ILE 179 HG12 -0.09 0.18 0.09 -0.04 1.49 1.63 3adpA1 ILE 179 HG13 -0.14 -0.00 -0.17 -0.04 1.21 0.86 3adpA1 ILE 179 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 3adpA1 ILE 179 HD13 -0.49 -0.06 -0.13 -0.04 0.88 0.15 3adpA1 GLY 180 H -0.03 0.39 -0.61 -0.55 8.43 7.64 3adpA1 GLY 180 HA2 -0.06 0.01 0.29 -0.51 4.01 3.75 3adpA1 GLY 180 HA3 -0.09 0.05 0.54 -0.51 4.01 3.99 3adpA1 GLN 181 H -0.10 0.39 -0.10 -0.55 8.47 8.12 3adpA1 GLN 181 HA -0.13 0.12 0.66 -0.75 4.36 4.26 3adpA1 GLN 181 HB2 -0.09 -0.03 -0.05 -0.04 2.15 1.94 3adpA1 GLN 181 HB3 -0.11 0.07 0.01 -0.04 2.02 1.94 3adpA1 GLN 181 HG2 -0.18 0.03 -0.17 -0.04 2.40 2.04 3adpA1 GLN 181 HG3 -0.17 -0.14 -0.10 -0.04 2.39 1.94 3adpA1 GLN 181 HE21 -0.31 0.35 0.01 -0.04 6.97 6.97 3adpA1 GLN 181 HE22 -0.40 -0.19 -0.08 -0.04 7.69 6.97 3adpA1 SER 182 H -0.10 0.74 -0.05 -0.55 8.46 8.50 3adpA1 SER 182 HA -0.09 0.24 0.84 -0.75 4.49 4.72 3adpA1 SER 182 HB2 -0.07 -0.15 -0.14 -0.04 3.95 3.55 3adpA1 SER 182 HB3 -0.05 -0.03 -0.03 -0.04 3.93 3.78 3adpA1 PRO 183 HA -0.08 0.26 0.70 -0.51 4.44 4.81 3adpA1 PRO 183 HB2 -0.25 -0.04 -0.03 -0.04 2.28 1.92 3adpA1 PRO 183 HB3 -0.15 0.00 0.02 -0.04 2.02 1.85 3adpA1 PRO 183 HG2 -1.09 -0.05 0.03 -0.04 2.03 0.88 3adpA1 PRO 183 HG3 -0.55 0.23 0.09 -0.04 2.03 1.76 3adpA1 PRO 183 HD2 -0.20 0.18 0.07 -0.04 3.68 3.69 3adpA1 PRO 183 HD3 -0.17 0.12 -0.46 -0.04 3.65 3.10 3adpA1 VAL 184 H -0.01 0.46 0.42 -0.55 8.24 8.57 3adpA1 VAL 184 HA 0.08 0.18 0.79 -0.75 4.13 4.42 3adpA1 VAL 184 HB 0.02 -0.04 0.00 -0.04 2.12 2.06 3adpA1 VAL 184 HG13 -0.00 0.04 -0.18 -0.04 0.97 0.79 3adpA1 VAL 184 HG23 0.00 -0.00 -0.04 -0.04 0.95 0.87 3adpA1 ARG 185 H 0.06 0.17 0.09 -0.55 8.46 8.23 3adpA1 ARG 185 HA 0.04 0.25 0.91 -0.75 4.34 4.79 3adpA1 ARG 185 HB2 0.02 -0.04 0.17 -0.04 1.90 2.00 3adpA1 ARG 185 HB3 0.01 0.03 -0.06 -0.04 1.80 1.74 3adpA1 ARG 185 HG2 0.07 0.07 -0.10 -0.04 1.67 1.67 3adpA1 ARG 185 HG3 0.08 0.00 -0.09 -0.04 1.67 1.61 3adpA1 ARG 185 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.07 3adpA1 ARG 185 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 3adpA1 VAL 186 H -0.01 0.68 0.23 -0.55 8.24 8.58 3adpA1 VAL 186 HA 0.00 0.00 0.61 -0.75 4.13 3.99 3adpA1 VAL 186 HB -0.07 0.09 0.17 -0.04 2.12 2.27 3adpA1 VAL 186 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3adpA1 VAL 186 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.77 3adpA1 LEU 187 H 0.00 0.17 0.13 -0.55 8.37 8.13 3adpA1 LEU 187 HA -0.00 0.08 0.29 -0.75 4.35 3.96 3adpA1 LEU 187 HB2 0.00 -0.04 0.07 -0.04 1.64 1.64 3adpA1 LEU 187 HB3 -0.00 -0.00 0.03 -0.04 1.64 1.62 3adpA1 LEU 187 HG 0.00 0.10 0.13 -0.04 1.64 1.84 3adpA1 LEU 187 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3adpA1 LEU 187 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 3adpA1 LYS 188 H 0.01 0.15 -0.16 -0.55 8.42 7.86 3adpA1 LYS 188 HA 0.00 0.16 0.75 -0.75 4.32 4.47 3adpA1 LYS 188 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.80 3adpA1 LYS 188 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 3adpA1 LYS 188 HG2 -0.00 0.13 -0.07 -0.04 1.46 1.47 3adpA1 LYS 188 HG3 0.00 -0.11 -0.44 -0.04 1.46 0.86 3adpA1 LYS 188 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.62 3adpA1 LYS 188 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 3adpA1 LYS 188 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 3adpA1 LYS 188 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 3adpA1 GLU 189 H 0.01 0.13 0.10 -0.55 8.60 8.29 3adpA1 GLU 189 HA 0.08 0.05 0.40 -0.75 4.29 4.07 3adpA1 GLU 189 HB2 0.11 -0.09 0.07 -0.04 2.09 2.14 3adpA1 GLU 189 HB3 0.04 0.18 0.14 -0.04 1.99 2.32 3adpA1 GLU 189 HG2 -0.02 0.05 0.12 -0.04 2.34 2.45 3adpA1 GLU 189 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 3adpA1 ILE 190 H 0.22 0.23 0.21 -0.55 8.25 8.36 3adpA1 ILE 190 HA 0.04 0.06 0.52 -0.75 4.18 4.04 3adpA1 ILE 190 HB 0.05 0.16 -0.20 -0.04 1.89 1.86 3adpA1 ILE 190 HG12 0.02 0.13 -0.05 -0.04 1.49 1.55 3adpA1 ILE 190 HG13 0.02 -0.08 0.13 -0.04 1.21 1.24 3adpA1 ILE 190 HG23 0.09 -0.00 -0.14 -0.04 0.93 0.83 3adpA1 ILE 190 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 3adpA1 ASP 191 H -0.00 0.16 0.12 -0.55 8.40 8.13 3adpA1 ASP 191 HA -0.12 0.01 0.49 -0.75 4.63 4.25 3adpA1 ASP 191 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 3adpA1 ASP 191 HB3 -0.02 0.05 0.16 -0.04 2.70 2.85 3adpA1 GLY 192 H -0.40 0.17 0.25 -0.55 8.43 7.91 3adpA1 GLY 192 HA2 -0.34 0.01 0.32 -0.51 4.01 3.49 3adpA1 GLY 192 HA3 -0.18 0.13 0.50 -0.51 4.01 3.95 3adpA1 PHE 193 H -0.14 0.50 -0.10 -0.55 8.34 8.04 3adpA1 PHE 193 HA -0.02 0.06 0.29 -0.75 4.62 4.20 3adpA1 PHE 193 HB2 -0.03 0.00 0.04 -0.04 3.15 3.12 3adpA1 PHE 193 HB3 0.01 -0.03 0.17 -0.04 3.06 3.17 3adpA1 PHE 193 HD2 -0.08 0.02 0.04 -0.04 7.28 7.23 3adpA1 PHE 193 HE2 -0.12 0.06 -0.17 -0.04 7.38 7.10 3adpA1 PHE 193 HZ -0.04 0.14 -0.30 -0.04 7.32 7.08 3adpA1 VAL 194 H 0.20 0.03 0.21 -0.55 8.24 8.14 3adpA1 VAL 194 HA 0.03 0.28 1.02 -0.75 4.13 4.71 3adpA1 VAL 194 HB 0.05 -0.03 0.12 -0.04 2.12 2.22 3adpA1 VAL 194 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 3adpA1 VAL 194 HG23 0.04 0.01 -0.10 -0.04 0.95 0.86 3adpA1 LEU 195 H 0.08 0.10 0.18 -0.55 8.37 8.18 3adpA1 LEU 195 HA -0.02 0.09 0.40 -0.75 4.35 4.06 3adpA1 LEU 195 HB2 0.05 0.05 0.13 -0.04 1.64 1.82 3adpA1 LEU 195 HB3 0.08 0.00 0.14 -0.04 1.64 1.82 3adpA1 LEU 195 HG -0.01 -0.02 0.03 -0.04 1.64 1.60 3adpA1 LEU 195 HD13 0.00 0.04 -0.04 -0.04 0.93 0.89 3adpA1 LEU 195 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.60 3adpA1 ASN 196 H -0.08 0.26 -0.04 -0.55 8.53 8.12 3adpA1 ASN 196 HA -0.36 0.03 0.46 -0.75 4.76 4.14 3adpA1 ASN 196 HB2 -0.32 0.18 0.16 -0.04 2.88 2.86 3adpA1 ASN 196 HB3 -0.90 -0.03 0.02 -0.04 2.79 1.84 3adpA1 ASN 196 HD21 -0.07 -0.00 0.02 -0.04 7.03 6.93 3adpA1 ASN 196 HD22 -0.22 0.04 0.05 -0.04 7.74 7.57 3adpA1 ARG 197 H -0.14 0.29 -0.50 -0.55 8.46 7.56 3adpA1 ARG 197 HA -0.10 0.03 0.44 -0.75 4.34 3.95 3adpA1 ARG 197 HB2 -0.03 0.13 0.06 -0.04 1.90 2.01 3adpA1 ARG 197 HB3 -0.00 -0.05 -0.01 -0.04 1.80 1.69 3adpA1 ARG 197 HG2 -0.03 -0.06 -0.00 -0.04 1.67 1.53 3adpA1 ARG 197 HG3 -0.06 0.01 -0.29 -0.04 1.67 1.29 3adpA1 ARG 197 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 3adpA1 ARG 197 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3adpA1 LEU 198 H -0.06 0.53 -0.11 -0.55 8.37 8.18 3adpA1 LEU 198 HA 0.01 0.03 0.46 -0.75 4.35 4.10 3adpA1 LEU 198 HB2 -0.04 0.12 0.18 -0.04 1.64 1.86 3adpA1 LEU 198 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.55 3adpA1 LEU 198 HG -0.03 0.16 0.04 -0.04 1.64 1.77 3adpA1 LEU 198 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 3adpA1 LEU 198 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3adpA1 GLN 199 H -0.09 0.69 0.01 -0.55 8.47 8.53 3adpA1 GLN 199 HA 0.04 0.02 0.38 -0.75 4.36 4.05 3adpA1 GLN 199 HB2 -0.04 0.07 0.09 -0.04 2.15 2.23 3adpA1 GLN 199 HB3 -0.15 0.02 0.14 -0.04 2.02 1.99 3adpA1 GLN 199 HG2 0.14 -0.05 -0.17 -0.04 2.40 2.28 3adpA1 GLN 199 HG3 0.07 -0.01 0.03 -0.04 2.39 2.44 3adpA1 GLN 199 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 3adpA1 GLN 199 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.68 3adpA1 TYR 200 H -0.09 0.74 -0.13 -0.55 8.29 8.26 3adpA1 TYR 200 HA -0.00 -0.04 0.42 -0.75 4.56 4.18 3adpA1 TYR 200 HB2 -0.00 0.12 0.11 -0.04 3.06 3.25 3adpA1 TYR 200 HB3 -0.00 -0.06 0.03 -0.04 2.98 2.90 3adpA1 TYR 200 HD2 -0.05 -0.05 -0.09 -0.04 7.15 6.92 3adpA1 TYR 200 HE2 -0.09 -0.04 -0.04 -0.04 6.85 6.64 3adpA1 ALA 201 H 0.12 0.46 -0.36 -0.55 8.40 8.06 3adpA1 ALA 201 HA 0.15 0.00 0.42 -0.75 4.34 4.16 3adpA1 ALA 201 HB3 0.10 0.06 0.13 -0.04 1.41 1.66 3adpA1 ILE 202 H 0.12 0.49 -0.15 -0.55 8.25 8.15 3adpA1 ILE 202 HA 0.13 0.02 0.43 -0.75 4.18 4.01 3adpA1 ILE 202 HB 0.11 0.15 0.18 -0.04 1.89 2.29 3adpA1 ILE 202 HG12 0.12 -0.05 0.01 -0.04 1.49 1.54 3adpA1 ILE 202 HG13 0.09 0.13 0.09 -0.04 1.21 1.48 3adpA1 ILE 202 HG23 0.11 -0.03 -0.12 -0.04 0.93 0.86 3adpA1 ILE 202 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.86 3adpA1 ILE 203 H 0.15 0.63 0.01 -0.55 8.25 8.49 3adpA1 ILE 203 HA 0.20 -0.03 0.37 -0.75 4.18 3.97 3adpA1 ILE 203 HB 0.13 0.08 0.14 -0.04 1.89 2.19 3adpA1 ILE 203 HG12 0.15 -0.06 0.02 -0.04 1.49 1.56 3adpA1 ILE 203 HG13 0.15 0.22 0.08 -0.04 1.21 1.61 3adpA1 ILE 203 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.90 3adpA1 ILE 203 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.85 3adpA1 SER 204 H 0.17 0.66 -0.25 -0.55 8.46 8.50 3adpA1 SER 204 HA 0.19 -0.05 0.42 -0.75 4.49 4.29 3adpA1 SER 204 HB2 0.15 0.08 0.14 -0.04 3.95 4.28 3adpA1 SER 204 HB3 0.12 0.13 0.15 -0.04 3.93 4.30 3adpA1 GLU 205 H 0.07 0.45 -0.09 -0.55 8.60 8.49 3adpA1 GLU 205 HA -0.23 0.04 0.49 -0.75 4.29 3.84 3adpA1 GLU 205 HB2 -0.24 0.04 0.11 -0.04 2.09 1.97 3adpA1 GLU 205 HB3 0.01 0.11 0.17 -0.04 1.99 2.24 3adpA1 GLU 205 HG2 -0.11 0.01 -0.02 -0.04 2.34 2.18 3adpA1 GLU 205 HG3 -0.11 -0.03 -0.22 -0.04 2.34 1.94 3adpA1 ALA 206 H 0.10 0.67 -0.06 -0.55 8.40 8.57 3adpA1 ALA 206 HA 0.03 0.00 0.38 -0.75 4.34 4.00 3adpA1 ALA 206 HB3 0.12 0.01 0.05 -0.04 1.41 1.56 3adpA1 TRP 207 H 0.33 0.71 -0.18 -0.55 7.97 8.28 3adpA1 TRP 207 HA 0.01 -0.04 0.41 -0.75 4.62 4.25 3adpA1 TRP 207 HB2 0.12 0.23 0.17 -0.04 3.23 3.72 3adpA1 TRP 207 HB3 -0.07 0.13 0.15 -0.04 3.23 3.39 3adpA1 TRP 207 HD1 -0.20 0.04 -0.07 -0.04 7.22 6.95 3adpA1 TRP 207 HE1 -0.10 -0.13 0.03 -0.04 10.20 9.96 3adpA1 TRP 207 HE3 0.16 0.08 -0.00 -0.04 7.59 7.79 3adpA1 TRP 207 HZ2 0.08 -0.11 -0.18 -0.04 7.44 7.19 3adpA1 TRP 207 HZ3 0.09 0.03 -0.03 -0.04 7.13 7.18 3adpA1 TRP 207 HH2 0.09 0.02 -0.04 -0.04 7.19 7.22 3adpA1 ARG 208 H 0.11 0.50 -0.13 -0.55 8.46 8.38 3adpA1 ARG 208 HA 0.02 -0.04 0.50 -0.75 4.34 4.07 3adpA1 ARG 208 HB2 -0.09 0.15 0.19 -0.04 1.90 2.11 3adpA1 ARG 208 HB3 -0.06 -0.04 0.06 -0.04 1.80 1.72 3adpA1 ARG 208 HG2 0.01 -0.11 0.05 -0.04 1.67 1.57 3adpA1 ARG 208 HG3 0.01 0.16 0.10 -0.04 1.67 1.90 3adpA1 ARG 208 HD2 -0.04 -0.13 0.06 -0.04 3.22 3.08 3adpA1 ARG 208 HD3 -0.02 0.33 -0.15 -0.04 3.22 3.34 3adpA1 LEU 209 H -0.04 0.55 -0.17 -0.55 8.37 8.17 3adpA1 LEU 209 HA -0.06 0.04 0.44 -0.75 4.35 4.02 3adpA1 LEU 209 HB2 -0.04 0.14 0.16 -0.04 1.64 1.86 3adpA1 LEU 209 HB3 -0.04 -0.09 -0.01 -0.04 1.64 1.46 3adpA1 LEU 209 HG -0.09 0.22 0.04 -0.04 1.64 1.76 3adpA1 LEU 209 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3adpA1 LEU 209 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 3adpA1 VAL 210 H -0.11 0.49 -0.16 -0.55 8.24 7.91 3adpA1 VAL 210 HA -0.11 0.22 0.55 -0.75 4.13 4.04 3adpA1 VAL 210 HB -0.35 0.09 0.18 -0.04 2.12 2.00 3adpA1 VAL 210 HG13 -0.25 -0.03 -0.08 -0.04 0.97 0.57 3adpA1 VAL 210 HG23 -0.14 0.04 -0.05 -0.04 0.95 0.77 3adpA1 GLU 211 H -0.19 0.56 0.00 -0.55 8.60 8.43 3adpA1 GLU 211 HA -0.14 -0.04 0.44 -0.75 4.29 3.79 3adpA1 GLU 211 HB2 -0.14 -0.04 0.17 -0.04 2.09 2.04 3adpA1 GLU 211 HB3 -0.05 0.11 0.21 -0.04 1.99 2.21 3adpA1 GLU 211 HG2 -0.03 0.07 -0.16 -0.04 2.34 2.18 3adpA1 GLU 211 HG3 -0.04 -0.11 0.09 -0.04 2.34 2.24 3adpA1 GLU 212 H -0.06 0.55 -0.24 -0.55 8.60 8.29 3adpA1 GLU 212 HA -0.03 0.08 0.61 -0.75 4.29 4.19 3adpA1 GLU 212 HB2 -0.04 0.05 0.10 -0.04 2.09 2.17 3adpA1 GLU 212 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.03 3adpA1 GLU 212 HG2 -0.03 0.08 0.07 -0.04 2.34 2.42 3adpA1 GLU 212 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3adpA1 GLY 213 H -0.07 0.37 -0.58 -0.55 8.43 7.61 3adpA1 GLY 213 HA2 -0.05 0.01 0.25 -0.51 4.01 3.72 3adpA1 GLY 213 HA3 -0.04 0.03 0.39 -0.51 4.01 3.89 3adpA1 ILE 214 H -0.04 0.52 -0.00 -0.55 8.25 8.17 3adpA1 ILE 214 HA -0.02 0.10 0.54 -0.75 4.18 4.05 3adpA1 ILE 214 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 3adpA1 ILE 214 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 3adpA1 ILE 214 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.12 3adpA1 ILE 214 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.79 3adpA1 ILE 214 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 3adpA1 VAL 215 H -0.04 0.32 -0.02 -0.55 8.24 7.94 3adpA1 VAL 215 HA -0.03 0.11 0.52 -0.75 4.13 3.98 3adpA1 VAL 215 HB -0.02 0.14 -0.28 -0.04 2.12 1.92 3adpA1 VAL 215 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.67 3adpA1 VAL 215 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 3adpA1 SER 216 H -0.03 0.11 0.10 -0.55 8.46 8.09 3adpA1 SER 216 HA -0.06 0.21 0.51 -0.75 4.49 4.40 3adpA1 SER 216 HB2 -0.04 0.06 0.15 -0.04 3.95 4.08 3adpA1 SER 216 HB3 -0.04 0.11 0.12 -0.04 3.93 4.08 3adpA1 PRO 217 HA -0.07 0.12 0.43 -0.51 4.44 4.41 3adpA1 PRO 217 HB2 -0.06 0.00 0.10 -0.04 2.28 2.28 3adpA1 PRO 217 HB3 -0.09 0.06 0.10 -0.04 2.02 2.05 3adpA1 PRO 217 HG2 -0.11 0.14 0.02 -0.04 2.03 2.04 3adpA1 PRO 217 HG3 -0.16 0.06 0.06 -0.04 2.03 1.95 3adpA1 PRO 217 HD2 -0.07 0.08 0.23 -0.04 3.68 3.89 3adpA1 PRO 217 HD3 -0.09 0.21 0.24 -0.04 3.65 3.97 3adpA1 SER 218 H -0.04 0.15 -0.12 -0.55 8.46 7.90 3adpA1 SER 218 HA -0.01 0.12 0.38 -0.75 4.49 4.23 3adpA1 SER 218 HB2 -0.03 0.07 0.06 -0.04 3.95 4.02 3adpA1 SER 218 HB3 -0.03 -0.05 0.04 -0.04 3.93 3.86 3adpA1 ASP 219 H -0.02 0.05 -0.29 -0.55 8.40 7.58 3adpA1 ASP 219 HA -0.01 0.10 0.43 -0.75 4.63 4.41 3adpA1 ASP 219 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.67 3adpA1 ASP 219 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 3adpA1 LEU 220 H -0.02 0.53 -0.27 -0.55 8.37 8.06 3adpA1 LEU 220 HA 0.00 0.04 0.35 -0.75 4.35 3.99 3adpA1 LEU 220 HB2 -0.02 0.06 -0.03 -0.04 1.64 1.60 3adpA1 LEU 220 HB3 -0.01 0.10 0.08 -0.04 1.64 1.76 3adpA1 LEU 220 HG 0.02 -0.04 0.01 -0.04 1.64 1.58 3adpA1 LEU 220 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 3adpA1 LEU 220 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 3adpA1 ASP 221 H 0.01 0.48 -0.21 -0.55 8.40 8.12 3adpA1 ASP 221 HA 0.04 0.01 0.38 -0.75 4.63 4.30 3adpA1 ASP 221 HB2 0.02 0.14 0.15 -0.04 2.71 2.97 3adpA1 ASP 221 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.65 3adpA1 LEU 222 H 0.01 0.37 -0.34 -0.55 8.37 7.86 3adpA1 LEU 222 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 3adpA1 LEU 222 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 3adpA1 LEU 222 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 3adpA1 LEU 222 HG 0.00 0.13 0.03 -0.04 1.64 1.76 3adpA1 LEU 222 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 3adpA1 LEU 222 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 3adpA1 VAL 223 H 0.01 0.49 -0.24 -0.55 8.24 7.95 3adpA1 VAL 223 HA 0.01 0.04 0.33 -0.75 4.13 3.76 3adpA1 VAL 223 HB 0.02 0.24 0.15 -0.04 2.12 2.48 3adpA1 VAL 223 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 3adpA1 VAL 223 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 3adpA1 MET 224 H 0.03 0.35 -0.49 -0.55 8.47 7.80 3adpA1 MET 224 HA 0.01 -0.05 0.67 -0.75 4.52 4.40 3adpA1 MET 224 HB2 0.05 0.01 0.05 -0.04 2.15 2.22 3adpA1 MET 224 HB3 0.05 0.16 0.20 -0.04 2.03 2.40 3adpA1 MET 224 HG2 0.08 0.02 -0.03 -0.04 2.63 2.65 3adpA1 MET 224 HG3 0.06 0.02 -0.22 -0.04 2.56 2.38 3adpA1 MET 224 HE3 0.13 0.01 -0.05 -0.04 2.10 2.15 3adpA1 SER 225 H 0.04 0.65 0.18 -0.55 8.46 8.79 3adpA1 SER 225 HA 0.05 0.04 0.31 -0.75 4.49 4.13 3adpA1 SER 225 HB2 0.09 0.02 0.02 -0.04 3.95 4.04 3adpA1 SER 225 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 3adpA1 ASP 226 H 0.03 0.59 -0.16 -0.55 8.40 8.31 3adpA1 ASP 226 HA 0.03 0.20 0.90 -0.75 4.63 5.00 3adpA1 ASP 226 HB2 0.02 0.08 0.07 -0.04 2.71 2.84 3adpA1 ASP 226 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 3adpA1 GLY 227 H 0.01 0.23 -0.65 -0.55 8.43 7.46 3adpA1 GLY 227 HA2 -0.01 0.16 0.81 -0.51 4.01 4.46 3adpA1 GLY 227 HA3 -0.01 0.11 0.40 -0.51 4.01 3.99 3adpA1 LEU 228 H -0.05 0.46 0.32 -0.55 8.37 8.56 3adpA1 LEU 228 HA -0.21 0.04 0.42 -0.75 4.35 3.85 3adpA1 LEU 228 HB2 -0.09 0.03 0.15 -0.04 1.64 1.69 3adpA1 LEU 228 HB3 -0.08 -0.02 0.14 -0.04 1.64 1.64 3adpA1 LEU 228 HG -0.70 -0.01 -0.13 -0.04 1.64 0.76 3adpA1 LEU 228 HD13 -0.34 -0.00 0.04 -0.04 0.93 0.59 3adpA1 LEU 228 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 3adpA1 GLY 229 H -0.04 0.53 0.02 -0.55 8.43 8.39 3adpA1 GLY 229 HA2 0.06 -0.02 0.32 -0.51 4.01 3.86 3adpA1 GLY 229 HA3 0.03 0.07 0.16 -0.51 4.01 3.75 3adpA1 MET 230 H -0.02 0.34 -0.37 -0.55 8.47 7.87 3adpA1 MET 230 HA 0.03 0.07 0.37 -0.75 4.52 4.23 3adpA1 MET 230 HB2 0.02 0.16 0.04 -0.04 2.15 2.33 3adpA1 MET 230 HB3 0.09 -0.03 -0.04 -0.04 2.03 2.01 3adpA1 MET 230 HG2 0.05 -0.01 0.01 -0.04 2.63 2.63 3adpA1 MET 230 HG3 0.02 0.01 -0.12 -0.04 2.56 2.43 3adpA1 MET 230 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 3adpA1 ARG 231 H -0.06 0.29 -0.17 -0.55 8.46 7.97 3adpA1 ARG 231 HA 0.15 0.08 0.46 -0.75 4.34 4.28 3adpA1 ARG 231 HB2 0.04 -0.04 0.06 -0.04 1.90 1.93 3adpA1 ARG 231 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 3adpA1 ARG 231 HG2 -0.48 0.44 0.21 -0.04 1.67 1.80 3adpA1 ARG 231 HG3 -0.13 0.04 -0.22 -0.04 1.67 1.32 3adpA1 ARG 231 HD2 -0.35 -0.06 -0.02 -0.04 3.22 2.75 3adpA1 ARG 231 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.06 3adpA1 TYR 232 H -0.01 0.31 -0.21 -0.55 8.29 7.83 3adpA1 TYR 232 HA 0.01 0.33 0.36 -0.75 4.56 4.50 3adpA1 TYR 232 HB2 -0.00 0.07 0.08 -0.04 3.06 3.16 3adpA1 TYR 232 HB3 -0.01 -0.07 0.01 -0.04 2.98 2.87 3adpA1 TYR 232 HD2 0.02 0.14 -0.11 -0.04 7.15 7.15 3adpA1 TYR 232 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.68 3adpA1 ALA 233 H -0.00 0.31 -0.66 -0.55 8.40 7.50 3adpA1 ALA 233 HA -0.17 0.05 0.61 -0.75 4.34 4.07 3adpA1 ALA 233 HB3 -0.43 0.03 0.06 -0.04 1.41 1.03 3adpA1 PHE 234 H 0.09 0.33 -0.25 -0.55 8.34 7.96 3adpA1 PHE 234 HA 0.02 0.19 0.88 -0.75 4.62 4.96 3adpA1 PHE 234 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 3adpA1 PHE 234 HB3 0.02 -0.05 0.01 -0.04 3.06 3.00 3adpA1 PHE 234 HD2 0.01 0.06 0.03 -0.04 7.28 7.34 3adpA1 PHE 234 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 3adpA1 PHE 234 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 3adpA1 ILE 235 H 0.19 0.58 0.24 -0.55 8.25 8.71 3adpA1 ILE 235 HA 0.09 0.12 0.90 -0.75 4.18 4.54 3adpA1 ILE 235 HB 0.14 0.03 0.01 -0.04 1.89 2.03 3adpA1 ILE 235 HG12 0.09 0.05 -0.07 -0.04 1.49 1.52 3adpA1 ILE 235 HG13 0.16 -0.03 -0.59 -0.04 1.21 0.71 3adpA1 ILE 235 HG23 0.08 0.02 -0.21 -0.04 0.93 0.79 3adpA1 ILE 235 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 3adpA1 GLY 236 H 0.03 0.09 0.09 -0.55 8.43 8.10 3adpA1 GLY 236 HA2 -0.10 0.22 0.40 -0.51 4.01 4.01 3adpA1 GLY 236 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 3adpA1 PRO 237 HA 0.16 0.15 0.43 -0.51 4.44 4.67 3adpA1 PRO 237 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.24 3adpA1 PRO 237 HB3 -0.22 0.08 0.10 -0.04 2.02 1.94 3adpA1 PRO 237 HG2 -0.08 -0.05 0.08 -0.04 2.03 1.94 3adpA1 PRO 237 HG3 -0.15 0.09 0.07 -0.04 2.03 1.99 3adpA1 PRO 237 HD2 -0.14 0.07 0.22 -0.04 3.68 3.79 3adpA1 PRO 237 HD3 -0.40 0.22 0.19 -0.04 3.65 3.62 3adpA1 LEU 238 H -0.04 0.12 -0.17 -0.55 8.37 7.74 3adpA1 LEU 238 HA -0.05 0.14 0.55 -0.75 4.35 4.24 3adpA1 LEU 238 HB2 -0.04 -0.01 0.08 -0.04 1.64 1.63 3adpA1 LEU 238 HB3 -0.04 0.02 0.00 -0.04 1.64 1.58 3adpA1 LEU 238 HG -0.04 -0.03 0.02 -0.04 1.64 1.55 3adpA1 LEU 238 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 3adpA1 LEU 238 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.78 3adpA1 GLU 239 H -0.00 0.11 -0.12 -0.55 8.60 8.04 3adpA1 GLU 239 HA 0.04 0.03 0.39 -0.75 4.29 3.99 3adpA1 GLU 239 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 3adpA1 GLU 239 HB3 0.05 0.08 -0.02 -0.04 1.99 2.06 3adpA1 GLU 239 HG2 0.10 0.02 -0.04 -0.04 2.34 2.37 3adpA1 GLU 239 HG3 0.05 -0.04 0.04 -0.04 2.34 2.36 3adpA1 THR 240 H 0.05 0.33 -0.55 -0.55 8.28 7.56 3adpA1 THR 240 HA 0.07 0.07 0.31 -0.75 4.39 4.09 3adpA1 THR 240 HB 0.12 0.06 0.04 -0.04 4.32 4.49 3adpA1 THR 240 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.05 3adpA1 MET 241 H -0.09 0.33 -0.29 -0.55 8.47 7.88 3adpA1 MET 241 HA -0.58 0.06 0.37 -0.75 4.52 3.62 3adpA1 MET 241 HB2 -0.24 0.10 0.14 -0.04 2.15 2.11 3adpA1 MET 241 HB3 -0.96 -0.08 -0.04 -0.04 2.03 0.91 3adpA1 MET 241 HG2 -0.77 -0.03 0.01 -0.04 2.63 1.79 3adpA1 MET 241 HG3 -0.24 0.29 0.16 -0.04 2.56 2.72 3adpA1 MET 241 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.93 3adpA1 HIS 242 H 0.07 0.45 -0.20 -0.55 8.41 8.19 3adpA1 HIS 242 HA 0.03 -0.18 0.07 -0.75 4.63 3.79 3adpA1 HIS 242 HB2 -0.01 0.01 0.11 -0.04 3.26 3.33 3adpA1 HIS 242 HB3 0.01 0.28 0.13 -0.04 3.20 3.57 3adpA1 HIS 242 HD2 0.02 0.10 -0.05 -0.04 6.97 6.99 3adpA1 HIS 242 HE1 0.02 -0.01 0.09 -0.04 7.75 7.81 3adpA1 LEU 243 H 0.09 0.42 -0.39 -0.55 8.37 7.94 3adpA1 LEU 243 HA -0.03 0.11 0.74 -0.75 4.35 4.41 3adpA1 LEU 243 HB2 0.06 0.08 0.05 -0.04 1.64 1.79 3adpA1 LEU 243 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 3adpA1 LEU 243 HG 0.11 0.11 0.00 -0.04 1.64 1.83 3adpA1 LEU 243 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3adpA1 LEU 243 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3adpA1 ASN 244 H 0.10 0.37 -0.16 -0.55 8.53 8.30 3adpA1 ASN 244 HA 0.10 0.10 0.62 -0.75 4.76 4.83 3adpA1 ASN 244 HB2 0.26 0.02 0.14 -0.04 2.88 3.25 3adpA1 ASN 244 HB3 0.20 -0.08 0.18 -0.04 2.79 3.04 3adpA1 ASN 244 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.92 3adpA1 ASN 244 HD22 0.08 -0.07 -0.10 -0.04 7.74 7.61 3adpA1 ALA 245 H 0.12 0.30 -0.67 -0.55 8.40 7.60 3adpA1 ALA 245 HA 0.12 0.10 0.44 -0.75 4.34 4.24 3adpA1 ALA 245 HB3 0.22 0.00 -0.15 -0.04 1.41 1.45 3adpA1 GLU 246 H 0.03 0.10 0.02 -0.55 8.60 8.19 3adpA1 GLU 246 HA -0.03 0.24 0.73 -0.75 4.29 4.48 3adpA1 GLU 246 HB2 -0.01 -0.07 0.20 -0.04 2.09 2.17 3adpA1 GLU 246 HB3 -0.01 0.01 0.22 -0.04 1.99 2.16 3adpA1 GLU 246 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3adpA1 GLU 246 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 3adpA1 GLY 247 H -0.10 0.60 -0.50 -0.55 8.43 7.89 3adpA1 GLY 247 HA2 -0.64 0.14 0.40 -0.51 4.01 3.41 3adpA1 GLY 247 HA3 -0.08 0.12 0.85 -0.51 4.01 4.40 3adpA1 MET 248 H 0.52 0.20 0.15 -0.55 8.47 8.78 3adpA1 MET 248 HA 0.18 0.11 0.25 -0.75 4.52 4.31 3adpA1 MET 248 HB2 0.19 0.05 0.11 -0.04 2.15 2.46 3adpA1 MET 248 HB3 0.15 -0.01 0.11 -0.04 2.03 2.24 3adpA1 MET 248 HG2 0.04 0.04 -0.04 -0.04 2.63 2.63 3adpA1 MET 248 HG3 0.08 -0.00 -0.25 -0.04 2.56 2.35 3adpA1 MET 248 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.06 3adpA1 LEU 249 H 0.11 0.13 -0.13 -0.55 8.37 7.93 3adpA1 LEU 249 HA 0.07 0.08 0.38 -0.75 4.35 4.13 3adpA1 LEU 249 HB2 0.05 0.03 0.04 -0.04 1.64 1.71 3adpA1 LEU 249 HB3 0.04 0.05 0.00 -0.04 1.64 1.68 3adpA1 LEU 249 HG 0.07 -0.06 0.06 -0.04 1.64 1.67 3adpA1 LEU 249 HD13 0.03 0.02 0.01 -0.04 0.93 0.96 3adpA1 LEU 249 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 3adpA1 SER 250 H 0.06 0.16 -0.39 -0.55 8.46 7.75 3adpA1 SER 250 HA -0.00 0.05 0.35 -0.75 4.49 4.13 3adpA1 SER 250 HB2 0.01 0.10 -0.00 -0.04 3.95 4.02 3adpA1 SER 250 HB3 0.04 0.16 -0.25 -0.04 3.93 3.85 3adpA1 TYR 251 H 0.21 0.49 -0.29 -0.55 8.29 8.15 3adpA1 TYR 251 HA 0.12 0.06 0.34 -0.75 4.56 4.33 3adpA1 TYR 251 HB2 0.12 0.18 -0.11 -0.04 3.06 3.20 3adpA1 TYR 251 HB3 0.11 0.02 -0.02 -0.04 2.98 3.05 3adpA1 TYR 251 HD2 0.16 0.06 -0.32 -0.04 7.15 7.01 3adpA1 TYR 251 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 3adpA1 CYS 252 H 0.21 0.58 -0.12 -0.55 8.50 8.63 3adpA1 CYS 252 HA 0.19 -0.02 0.48 -0.75 4.58 4.48 3adpA1 CYS 252 HB2 0.09 0.12 0.15 -0.04 2.97 3.29 3adpA1 CYS 252 HB3 0.08 -0.04 0.01 -0.04 2.97 2.97 3adpA1 ASP 253 H 0.02 0.61 -0.12 -0.55 8.40 8.36 3adpA1 ASP 253 HA -0.03 -0.01 0.44 -0.75 4.63 4.28 3adpA1 ASP 253 HB2 -0.05 0.10 0.17 -0.04 2.71 2.89 3adpA1 ASP 253 HB3 -0.05 -0.03 -0.00 -0.04 2.70 2.57 3adpA1 ARG 254 H -0.21 0.51 -0.19 -0.55 8.46 8.01 3adpA1 ARG 254 HA -0.30 0.08 0.61 -0.75 4.34 3.98 3adpA1 ARG 254 HB2 -0.99 0.06 0.15 -0.04 1.90 1.07 3adpA1 ARG 254 HB3 -1.08 -0.04 0.05 -0.04 1.80 0.68 3adpA1 ARG 254 HG2 -0.26 -0.05 0.02 -0.04 1.67 1.34 3adpA1 ARG 254 HG3 -0.22 0.13 0.09 -0.04 1.67 1.62 3adpA1 ARG 254 HD2 -0.24 0.01 -0.03 -0.04 3.22 2.91 3adpA1 ARG 254 HD3 -0.28 0.00 0.01 -0.04 3.22 2.91 3adpA1 TYR 255 H -0.25 0.64 0.03 -0.55 8.29 8.16 3adpA1 TYR 255 HA -0.10 0.18 1.11 -0.75 4.56 5.00 3adpA1 TYR 255 HB2 -0.47 0.09 0.03 -0.04 3.06 2.67 3adpA1 TYR 255 HB3 -0.16 -0.09 0.13 -0.04 2.98 2.82 3adpA1 TYR 255 HD2 -0.96 -0.00 -0.00 -0.04 7.15 6.14 3adpA1 TYR 255 HE2 -0.21 0.05 -0.02 -0.04 6.85 6.63 3adpA1 SER 256 H 0.02 0.66 0.08 -0.55 8.46 8.67 3adpA1 SER 256 HA 0.10 0.02 0.44 -0.75 4.49 4.29 3adpA1 SER 256 HB2 0.05 -0.06 0.07 -0.04 3.95 3.97 3adpA1 SER 256 HB3 0.07 -0.01 0.21 -0.04 3.93 4.16 3adpA1 GLU 257 H 0.01 0.22 -0.21 -0.55 8.60 8.08 3adpA1 GLU 257 HA 0.01 0.07 0.39 -0.75 4.29 4.01 3adpA1 GLU 257 HB2 -0.00 0.05 0.08 -0.04 2.09 2.17 3adpA1 GLU 257 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 3adpA1 GLU 257 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.10 3adpA1 GLU 257 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 3adpA1 GLY 258 H 0.05 0.15 -0.22 -0.55 8.43 7.87 3adpA1 GLY 258 HA2 0.04 0.04 0.40 -0.51 4.01 3.97 3adpA1 GLY 258 HA3 0.06 0.09 0.29 -0.51 4.01 3.95 3adpA1 MET 259 H 0.07 0.56 -0.14 -0.55 8.47 8.40 3adpA1 MET 259 HA 0.03 0.02 0.43 -0.75 4.52 4.25 3adpA1 MET 259 HB2 0.07 0.07 0.17 -0.04 2.15 2.42 3adpA1 MET 259 HB3 0.04 -0.04 -0.00 -0.04 2.03 1.99 3adpA1 MET 259 HG2 0.11 -0.04 0.01 -0.04 2.63 2.67 3adpA1 MET 259 HG3 0.16 0.23 0.01 -0.04 2.56 2.92 3adpA1 MET 259 HE3 0.20 -0.01 -0.11 -0.04 2.10 2.13 3adpA1 LYS 260 H 0.02 0.60 -0.08 -0.55 8.42 8.40 3adpA1 LYS 260 HA -0.03 -0.00 0.40 -0.75 4.32 3.93 3adpA1 LYS 260 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 3adpA1 LYS 260 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.73 3adpA1 LYS 260 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 3adpA1 LYS 260 HG3 0.02 0.19 0.14 -0.04 1.46 1.77 3adpA1 LYS 260 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 3adpA1 LYS 260 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 3adpA1 LYS 260 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3adpA1 LYS 260 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 3adpA1 ARG 261 H 0.01 0.46 -0.22 -0.55 8.46 8.16 3adpA1 ARG 261 HA 0.01 0.02 0.40 -0.75 4.34 4.01 3adpA1 ARG 261 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 3adpA1 ARG 261 HB3 0.02 0.07 0.15 -0.04 1.80 2.01 3adpA1 ARG 261 HG2 0.03 0.01 -0.18 -0.04 1.67 1.49 3adpA1 ARG 261 HG3 0.02 -0.03 0.02 -0.04 1.67 1.64 3adpA1 ARG 261 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 3adpA1 ARG 261 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.15 3adpA1 VAL 262 H 0.01 0.61 -0.05 -0.55 8.24 8.27 3adpA1 VAL 262 HA 0.07 0.02 0.44 -0.75 4.13 3.91 3adpA1 VAL 262 HB 0.02 0.07 0.19 -0.04 2.12 2.35 3adpA1 VAL 262 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.98 3adpA1 VAL 262 HG23 0.06 0.03 0.05 -0.04 0.95 1.04 3adpA1 LEU 263 H -0.13 0.68 -0.03 -0.55 8.37 8.34 3adpA1 LEU 263 HA -1.09 -0.02 0.37 -0.75 4.35 2.86 3adpA1 LEU 263 HB2 -0.17 0.08 0.14 -0.04 1.64 1.64 3adpA1 LEU 263 HB3 -0.32 -0.05 0.03 -0.04 1.64 1.26 3adpA1 LEU 263 HG -0.22 0.11 0.10 -0.04 1.64 1.59 3adpA1 LEU 263 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.68 3adpA1 LEU 263 HD23 -0.64 -0.02 0.01 -0.04 0.89 0.20 3adpA1 LYS 264 H -0.06 0.51 -0.31 -0.55 8.42 8.00 3adpA1 LYS 264 HA -0.02 -0.01 0.42 -0.75 4.32 3.95 3adpA1 LYS 264 HB2 -0.01 0.06 0.14 -0.04 1.87 2.01 3adpA1 LYS 264 HB3 0.01 0.12 0.11 -0.04 1.79 1.98 3adpA1 LYS 264 HG2 0.02 0.01 -0.02 -0.04 1.46 1.42 3adpA1 LYS 264 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 3adpA1 LYS 264 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.62 3adpA1 LYS 264 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 3adpA1 LYS 264 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3adpA1 LYS 264 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3adpA1 SER 265 H 0.06 0.40 -0.41 -0.55 8.46 7.96 3adpA1 SER 265 HA 0.08 0.05 0.54 -0.75 4.49 4.40 3adpA1 SER 265 HB2 0.09 -0.12 0.12 -0.04 3.95 4.01 3adpA1 SER 265 HB3 0.08 0.01 0.11 -0.04 3.93 4.08 3adpA1 PHE 266 H 0.28 0.39 -0.38 -0.55 8.34 8.07 3adpA1 PHE 266 HA 0.03 -0.11 0.42 -0.75 4.62 4.21 3adpA1 PHE 266 HB2 0.03 0.24 0.18 -0.04 3.15 3.56 3adpA1 PHE 266 HB3 0.03 0.03 -0.02 -0.04 3.06 3.06 3adpA1 PHE 266 HD2 0.04 0.02 -0.04 -0.04 7.28 7.26 3adpA1 PHE 266 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 3adpA1 PHE 266 HZ 0.05 -0.05 -0.04 -0.04 7.32 7.24 3adpA1 GLY 267 H 0.00 -0.01 0.16 -0.55 8.43 8.03 3adpA1 GLY 267 HA2 0.05 0.12 0.46 -0.51 4.01 4.12 3adpA1 GLY 267 HA3 0.01 -0.07 0.39 -0.51 4.01 3.84 3adpA1 SER 268 H 0.01 0.02 0.11 -0.55 8.46 8.06 3adpA1 SER 268 HA 0.03 0.17 0.54 -0.75 4.49 4.47 3adpA1 SER 268 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 3adpA1 SER 268 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 3adpA1 ILE 269 H -0.01 0.08 0.12 -0.55 8.25 7.89 3adpA1 ILE 269 HA -0.04 0.12 0.46 -0.75 4.18 3.96 3adpA1 ILE 269 HB -0.03 -0.06 0.12 -0.04 1.89 1.88 3adpA1 ILE 269 HG12 0.03 0.04 0.03 -0.04 1.49 1.56 3adpA1 ILE 269 HG13 0.02 -0.03 0.09 -0.04 1.21 1.24 3adpA1 ILE 269 HG23 -0.02 0.06 -0.07 -0.04 0.93 0.86 3adpA1 ILE 269 HD13 0.02 -0.01 0.02 -0.04 0.88 0.87 3adpA1 PRO 270 HA -0.26 0.06 0.37 -0.51 4.44 4.10 3adpA1 PRO 270 HB2 -2.38 -0.04 0.02 -0.04 2.28 -0.17 3adpA1 PRO 270 HB3 -0.54 -0.06 0.14 -0.04 2.02 1.51 3adpA1 PRO 270 HG2 -0.56 0.02 0.13 -0.04 2.03 1.58 3adpA1 PRO 270 HG3 -0.12 0.10 0.12 -0.04 2.03 2.09 3adpA1 PRO 270 HD2 -0.21 0.05 0.23 -0.04 3.68 3.71 3adpA1 PRO 270 HD3 -0.11 0.33 0.29 -0.04 3.65 4.11 3adpA1 GLU 271 H -0.23 0.08 0.16 -0.55 8.60 8.06 3adpA1 GLU 271 HA -0.12 0.24 0.75 -0.75 4.29 4.40 3adpA1 GLU 271 HB2 -0.04 -0.11 -0.02 -0.04 2.09 1.88 3adpA1 GLU 271 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 3adpA1 GLU 271 HG2 -0.06 0.10 -0.03 -0.04 2.34 2.32 3adpA1 GLU 271 HG3 -0.07 0.00 0.02 -0.04 2.34 2.26 3adpA1 PHE 272 H -0.72 -0.00 -0.07 -0.55 8.34 6.99 3adpA1 PHE 272 HA -0.67 -0.01 0.29 -0.75 4.62 3.48 3adpA1 PHE 272 HB2 -0.30 0.20 -0.29 -0.04 3.15 2.72 3adpA1 PHE 272 HB3 -0.45 -0.01 0.13 -0.04 3.06 2.68 3adpA1 PHE 272 HD2 -1.34 0.02 -0.15 -0.04 7.28 5.77 3adpA1 PHE 272 HE2 -0.55 0.04 -0.07 -0.04 7.38 6.76 3adpA1 PHE 272 HZ -0.29 0.02 -0.05 -0.04 7.32 6.96 3adpA1 SER 273 H 0.20 0.10 -0.05 -0.55 8.46 8.16 3adpA1 SER 273 HA 0.16 0.12 0.44 -0.75 4.49 4.46 3adpA1 SER 273 HB2 0.06 -0.16 0.19 -0.04 3.95 4.00 3adpA1 SER 273 HB3 0.06 0.31 -0.12 -0.04 3.93 4.13 3adpA1 GLY 274 H 0.07 0.20 0.12 -0.55 8.43 8.27 3adpA1 GLY 274 HA2 0.04 0.12 0.35 -0.51 4.01 4.01 3adpA1 GLY 274 HA3 0.05 0.04 0.39 -0.51 4.01 3.98 3adpA1 ALA 275 H 0.03 0.18 0.21 -0.55 8.40 8.27 3adpA1 ALA 275 HA 0.01 0.07 0.40 -0.75 4.34 4.07 3adpA1 ALA 275 HB3 -0.00 0.04 0.14 -0.04 1.41 1.54 3adpA1 THR 276 H 0.05 0.16 -0.02 -0.55 8.28 7.92 3adpA1 THR 276 HA -0.15 0.11 0.46 -0.75 4.39 4.05 3adpA1 THR 276 HB 0.22 -0.00 0.11 -0.04 4.32 4.61 3adpA1 THR 276 HG23 -0.99 0.02 -0.01 -0.04 1.22 0.20 3adpA1 VAL 277 H 0.22 0.44 -0.29 -0.55 8.24 8.06 3adpA1 VAL 277 HA 0.36 0.05 0.37 -0.75 4.13 4.16 3adpA1 VAL 277 HB 0.40 -0.04 -0.17 -0.04 2.12 2.27 3adpA1 VAL 277 HG13 0.12 0.13 -0.24 -0.04 0.97 0.94 3adpA1 VAL 277 HG23 0.27 0.01 -0.06 -0.04 0.95 1.12 3adpA1 GLU 278 H 0.05 0.41 -0.30 -0.55 8.60 8.21 3adpA1 GLU 278 HA 0.02 0.03 0.37 -0.75 4.29 3.96 3adpA1 GLU 278 HB2 0.00 0.17 0.15 -0.04 2.09 2.36 3adpA1 GLU 278 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.93 3adpA1 GLU 278 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.28 3adpA1 GLU 278 HG3 0.04 0.18 -0.05 -0.04 2.34 2.48 3adpA1 LYS 279 H -0.06 0.52 -0.07 -0.55 8.42 8.27 3adpA1 LYS 279 HA -0.06 0.03 0.44 -0.75 4.32 3.97 3adpA1 LYS 279 HB2 -0.08 0.05 0.13 -0.04 1.87 1.92 3adpA1 LYS 279 HB3 -0.17 0.05 0.18 -0.04 1.79 1.81 3adpA1 LYS 279 HG2 -0.13 -0.04 -0.14 -0.04 1.46 1.10 3adpA1 LYS 279 HG3 -0.08 -0.03 0.06 -0.04 1.46 1.36 3adpA1 LYS 279 HD2 -0.09 -0.01 0.00 -0.04 1.69 1.55 3adpA1 LYS 279 HD3 -0.14 0.04 -0.04 -0.04 1.68 1.49 3adpA1 LYS 279 HE2 -0.09 -0.05 0.01 -0.04 2.99 2.82 3adpA1 LYS 279 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 3adpA1 VAL 280 H -0.20 0.71 -0.02 -0.55 8.24 8.17 3adpA1 VAL 280 HA -0.16 -0.01 0.48 -0.75 4.13 3.69 3adpA1 VAL 280 HB -0.23 0.05 0.16 -0.04 2.12 2.06 3adpA1 VAL 280 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 3adpA1 VAL 280 HG23 -0.83 0.03 0.06 -0.04 0.95 0.17 3adpA1 ASN 281 H -0.00 0.71 -0.08 -0.55 8.53 8.61 3adpA1 ASN 281 HA 0.03 -0.01 0.38 -0.75 4.76 4.41 3adpA1 ASN 281 HB2 0.07 0.05 0.13 -0.04 2.88 3.09 3adpA1 ASN 281 HB3 0.02 0.07 0.13 -0.04 2.79 2.97 3adpA1 ASN 281 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.93 3adpA1 ASN 281 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 3adpA1 GLN 282 H -0.02 0.56 -0.26 -0.55 8.47 8.21 3adpA1 GLN 282 HA -0.02 -0.00 0.41 -0.75 4.36 4.00 3adpA1 GLN 282 HB2 -0.04 0.12 0.18 -0.04 2.15 2.37 3adpA1 GLN 282 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.92 3adpA1 GLN 282 HG2 -0.02 -0.08 0.04 -0.04 2.40 2.30 3adpA1 GLN 282 HG3 -0.01 0.34 0.16 -0.04 2.39 2.83 3adpA1 GLN 282 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 3adpA1 GLN 282 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 3adpA1 ALA 283 H -0.04 0.48 -0.12 -0.55 8.40 8.17 3adpA1 ALA 283 HA -0.04 0.04 0.47 -0.75 4.34 4.06 3adpA1 ALA 283 HB3 -0.05 0.00 0.15 -0.04 1.41 1.47 3adpA1 MET 284 H -0.02 0.59 -0.11 -0.55 8.47 8.38 3adpA1 MET 284 HA -0.01 0.01 0.43 -0.75 4.52 4.20 3adpA1 MET 284 HB2 0.01 0.08 0.14 -0.04 2.15 2.34 3adpA1 MET 284 HB3 0.02 -0.01 -0.00 -0.04 2.03 2.00 3adpA1 MET 284 HG2 0.00 0.19 0.02 -0.04 2.63 2.80 3adpA1 MET 284 HG3 0.05 -0.05 -0.06 -0.04 2.56 2.46 3adpA1 MET 284 HE3 -0.01 -0.03 -0.20 -0.04 2.10 1.81 3adpA1 CYS 285 H -0.01 0.65 -0.12 -0.55 8.50 8.47 3adpA1 CYS 285 HA -0.02 0.28 0.26 -0.75 4.58 4.34 3adpA1 CYS 285 HB2 -0.02 0.12 0.10 -0.04 2.97 3.12 3adpA1 CYS 285 HB3 -0.04 -0.12 0.01 -0.04 2.97 2.79 3adpA1 LYS 286 H -0.03 0.32 -0.45 -0.55 8.42 7.70 3adpA1 LYS 286 HA -0.05 0.01 0.41 -0.75 4.32 3.94 3adpA1 LYS 286 HB2 -0.03 0.07 0.13 -0.04 1.87 1.99 3adpA1 LYS 286 HB3 -0.03 0.10 0.12 -0.04 1.79 1.93 3adpA1 LYS 286 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 3adpA1 LYS 286 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.40 3adpA1 LYS 286 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 3adpA1 LYS 286 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3adpA1 LYS 286 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 3adpA1 LYS 286 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.85 3adpA1 LYS 287 H -0.03 0.27 -0.29 -0.55 8.42 7.81 3adpA1 LYS 287 HA -0.05 0.04 0.54 -0.75 4.32 4.10 3adpA1 LYS 287 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 3adpA1 LYS 287 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 3adpA1 LYS 287 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 3adpA1 LYS 287 HG3 -0.03 0.03 0.02 -0.04 1.46 1.43 3adpA1 LYS 287 HD2 -0.02 -0.14 -0.02 -0.04 1.69 1.46 3adpA1 LYS 287 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 3adpA1 LYS 287 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.97 3adpA1 LYS 287 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3adpA1 VAL 288 H -0.03 0.62 -0.08 -0.55 8.24 8.19 3adpA1 VAL 288 HA -0.01 0.16 0.78 -0.75 4.13 4.29 3adpA1 VAL 288 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 3adpA1 VAL 288 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 3adpA1 VAL 288 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.65 3adpA1 PRO 289 HA -0.10 0.06 0.48 -0.51 4.44 4.37 3adpA1 PRO 289 HB2 -0.55 -0.16 0.08 -0.04 2.28 1.61 3adpA1 PRO 289 HB3 -0.27 -0.00 0.07 -0.04 2.02 1.78 3adpA1 PRO 289 HG2 -0.70 -0.03 0.06 -0.04 2.03 1.32 3adpA1 PRO 289 HG3 -0.23 0.17 0.07 -0.04 2.03 1.99 3adpA1 PRO 289 HD2 -0.15 -0.01 0.15 -0.04 3.68 3.63 3adpA1 PRO 289 HD3 -0.11 0.30 -0.12 -0.04 3.65 3.68 3adpA1 ALA 290 H -0.03 0.13 0.15 -0.55 8.40 8.10 3adpA1 ALA 290 HA 0.02 0.17 0.54 -0.75 4.34 4.33 3adpA1 ALA 290 HB3 0.01 0.00 0.17 -0.04 1.41 1.55 3adpA1 ASP 291 H 0.06 0.51 -0.21 -0.55 8.40 8.21 3adpA1 ASP 291 HA 0.04 0.26 0.87 -0.75 4.63 5.04 3adpA1 ASP 291 HB2 0.07 0.00 0.09 -0.04 2.71 2.83 3adpA1 ASP 291 HB3 0.04 0.08 -0.09 -0.04 2.70 2.68 3adpA1 PRO 292 HA 0.04 0.07 0.40 -0.51 4.44 4.44 3adpA1 PRO 292 HB2 0.02 0.00 0.09 -0.04 2.28 2.36 3adpA1 PRO 292 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 3adpA1 PRO 292 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 3adpA1 PRO 292 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 3adpA1 PRO 292 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 3adpA1 PRO 292 HD3 0.03 0.21 0.24 -0.04 3.65 4.09 3adpA1 GLU 293 H 0.05 0.11 -0.19 -0.55 8.60 8.02 3adpA1 GLU 293 HA -0.02 0.09 0.43 -0.75 4.29 4.04 3adpA1 GLU 293 HB2 -0.01 0.01 0.09 -0.04 2.09 2.13 3adpA1 GLU 293 HB3 -0.03 -0.03 0.08 -0.04 1.99 1.97 3adpA1 GLU 293 HG2 -0.25 0.03 -0.21 -0.04 2.34 1.87 3adpA1 GLU 293 HG3 -0.08 0.01 0.02 -0.04 2.34 2.25 3adpA1 HIS 294 H 0.18 0.09 -0.07 -0.55 8.41 8.07 3adpA1 HIS 294 HA 0.00 0.07 0.51 -0.75 4.63 4.46 3adpA1 HIS 294 HB2 -0.00 0.13 0.13 -0.04 3.26 3.49 3adpA1 HIS 294 HB3 -0.01 0.06 0.05 -0.04 3.20 3.26 3adpA1 HIS 294 HD2 -0.02 0.08 0.05 -0.04 6.97 7.03 3adpA1 HIS 294 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 3adpA1 LEU 295 H 0.09 0.50 -0.11 -0.55 8.37 8.30 3adpA1 LEU 295 HA 0.07 0.10 0.46 -0.75 4.35 4.22 3adpA1 LEU 295 HB2 0.05 0.02 0.04 -0.04 1.64 1.70 3adpA1 LEU 295 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.56 3adpA1 LEU 295 HG 0.06 0.11 0.05 -0.04 1.64 1.82 3adpA1 LEU 295 HD13 0.04 -0.03 -0.20 -0.04 0.93 0.69 3adpA1 LEU 295 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 3adpA1 ALA 296 H 0.04 0.53 -0.09 -0.55 8.40 8.33 3adpA1 ALA 296 HA 0.04 0.00 0.41 -0.75 4.34 4.04 3adpA1 ALA 296 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3adpA1 ALA 297 H 0.01 0.48 -0.17 -0.55 8.40 8.17 3adpA1 ALA 297 HA 0.04 0.01 0.42 -0.75 4.34 4.06 3adpA1 ALA 297 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3adpA1 ARG 298 H 0.06 0.50 -0.20 -0.55 8.46 8.28 3adpA1 ARG 298 HA 0.12 0.03 0.49 -0.75 4.34 4.22 3adpA1 ARG 298 HB2 0.04 0.09 0.15 -0.04 1.90 2.14 3adpA1 ARG 298 HB3 0.08 0.08 0.15 -0.04 1.80 2.06 3adpA1 ARG 298 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 3adpA1 ARG 298 HG3 0.15 -0.05 -0.10 -0.04 1.67 1.62 3adpA1 ARG 298 HD2 -0.03 -0.07 0.10 -0.04 3.22 3.18 3adpA1 ARG 298 HD3 -0.14 0.06 0.03 -0.04 3.22 3.12 3adpA1 ARG 299 H 0.09 0.56 -0.13 -0.55 8.46 8.43 3adpA1 ARG 299 HA 0.12 0.02 0.46 -0.75 4.34 4.18 3adpA1 ARG 299 HB2 0.06 0.11 0.15 -0.04 1.90 2.18 3adpA1 ARG 299 HB3 0.06 -0.06 0.01 -0.04 1.80 1.77 3adpA1 ARG 299 HG2 0.07 -0.05 0.02 -0.04 1.67 1.67 3adpA1 ARG 299 HG3 0.07 0.35 0.06 -0.04 1.67 2.10 3adpA1 ARG 299 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.14 3adpA1 ARG 299 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 3adpA1 GLU 300 H 0.10 0.55 -0.21 -0.55 8.60 8.49 3adpA1 GLU 300 HA 0.06 -0.01 0.42 -0.75 4.29 4.01 3adpA1 GLU 300 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 3adpA1 GLU 300 HB3 0.09 0.19 0.20 -0.04 1.99 2.43 3adpA1 GLU 300 HG2 0.07 0.01 -0.22 -0.04 2.34 2.15 3adpA1 GLU 300 HG3 0.04 -0.04 0.02 -0.04 2.34 2.33 3adpA1 TRP 301 H 0.28 0.44 -0.18 -0.55 7.97 7.97 3adpA1 TRP 301 HA -0.01 0.02 0.44 -0.75 4.62 4.32 3adpA1 TRP 301 HB2 -0.00 0.02 0.14 -0.04 3.23 3.35 3adpA1 TRP 301 HB3 0.00 0.13 0.22 -0.04 3.23 3.54 3adpA1 TRP 301 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.19 3adpA1 TRP 301 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 3adpA1 TRP 301 HE3 0.01 0.08 -0.04 -0.04 7.59 7.59 3adpA1 TRP 301 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.38 3adpA1 TRP 301 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.05 3adpA1 TRP 301 HH2 0.00 0.00 -0.03 -0.04 7.19 7.12 3adpA1 ARG 302 H 0.32 0.63 -0.06 -0.55 8.46 8.80 3adpA1 ARG 302 HA -0.28 0.00 0.40 -0.75 4.34 3.71 3adpA1 ARG 302 HB2 0.25 0.03 0.14 -0.04 1.90 2.28 3adpA1 ARG 302 HB3 0.11 0.10 0.23 -0.04 1.80 2.19 3adpA1 ARG 302 HG2 -0.01 -0.01 -0.21 -0.04 1.67 1.39 3adpA1 ARG 302 HG3 0.06 -0.03 0.02 -0.04 1.67 1.68 3adpA1 ARG 302 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 3adpA1 ARG 302 HD3 0.09 -0.04 -0.01 -0.04 3.22 3.23 3adpA1 ASP 303 H 0.01 0.69 -0.13 -0.55 8.40 8.42 3adpA1 ASP 303 HA -0.01 0.01 0.45 -0.75 4.63 4.31 3adpA1 ASP 303 HB2 0.04 0.11 0.15 -0.04 2.71 2.98 3adpA1 ASP 303 HB3 0.18 -0.05 0.02 -0.04 2.70 2.81 3adpA1 GLU 304 H -0.16 0.50 -0.21 -0.55 8.60 8.18 3adpA1 GLU 304 HA -0.27 0.02 0.49 -0.75 4.29 3.77 3adpA1 GLU 304 HB2 -0.11 0.02 0.15 -0.04 2.09 2.10 3adpA1 GLU 304 HB3 -0.26 0.13 0.20 -0.04 1.99 2.02 3adpA1 GLU 304 HG2 -0.10 -0.04 0.01 -0.04 2.34 2.17 3adpA1 GLU 304 HG3 -0.19 -0.01 -0.13 -0.04 2.34 1.97 3adpA1 CYS 305 H -0.50 0.54 -0.13 -0.55 8.50 7.87 3adpA1 CYS 305 HA -0.36 0.00 0.44 -0.75 4.58 3.91 3adpA1 CYS 305 HB2 -0.56 0.20 0.23 -0.04 2.97 2.80 3adpA1 CYS 305 HB3 -0.41 -0.04 0.01 -0.04 2.97 2.49 3adpA1 LEU 306 H -0.26 0.53 -0.06 -0.55 8.37 8.03 3adpA1 LEU 306 HA -0.15 0.01 0.42 -0.75 4.35 3.88 3adpA1 LEU 306 HB2 -0.09 0.08 0.17 -0.04 1.64 1.75 3adpA1 LEU 306 HB3 -0.01 0.00 -0.02 -0.04 1.64 1.57 3adpA1 LEU 306 HG -0.11 0.13 0.06 -0.04 1.64 1.68 3adpA1 LEU 306 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3adpA1 LEU 306 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3adpA1 LYS 307 H -0.52 0.54 -0.18 -0.55 8.42 7.71 3adpA1 LYS 307 HA -0.53 0.06 0.46 -0.75 4.32 3.56 3adpA1 LYS 307 HB2 -1.51 -0.02 0.13 -0.04 1.87 0.43 3adpA1 LYS 307 HB3 -0.47 0.10 0.22 -0.04 1.79 1.60 3adpA1 LYS 307 HG2 -0.18 0.01 -0.19 -0.04 1.46 1.06 3adpA1 LYS 307 HG3 -0.17 0.04 0.04 -0.04 1.46 1.33 3adpA1 LYS 307 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 3adpA1 LYS 307 HD3 -0.13 -0.06 -0.02 -0.04 1.68 1.43 3adpA1 LYS 307 HE2 -0.24 0.01 0.05 -0.04 2.99 2.76 3adpA1 LYS 307 HE3 -0.12 0.03 -0.01 -0.04 2.99 2.85 3adpA1 ARG 308 H -0.24 0.51 -0.11 -0.55 8.46 8.06 3adpA1 ARG 308 HA -0.09 0.06 0.51 -0.75 4.34 4.06 3adpA1 ARG 308 HB2 -0.14 0.09 0.16 -0.04 1.90 1.97 3adpA1 ARG 308 HB3 -0.08 -0.07 0.08 -0.04 1.80 1.69 3adpA1 ARG 308 HG2 -0.10 -0.01 0.04 -0.04 1.67 1.56 3adpA1 ARG 308 HG3 -0.17 0.27 0.13 -0.04 1.67 1.86 3adpA1 ARG 308 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 3adpA1 ARG 308 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.10 3adpA1 LEU 309 H -0.14 0.55 -0.10 -0.55 8.37 8.13 3adpA1 LEU 309 HA -0.04 -0.02 0.50 -0.75 4.35 4.04 3adpA1 LEU 309 HB2 -0.11 -0.02 0.11 -0.04 1.64 1.57 3adpA1 LEU 309 HB3 -0.12 0.09 0.19 -0.04 1.64 1.76 3adpA1 LEU 309 HG -0.15 0.06 -0.15 -0.04 1.64 1.35 3adpA1 LEU 309 HD13 -0.19 -0.02 0.06 -0.04 0.93 0.74 3adpA1 LEU 309 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.65 3adpA1 ALA 310 H -0.08 0.66 -0.09 -0.55 8.40 8.34 3adpA1 ALA 310 HA -0.03 -0.00 0.47 -0.75 4.34 4.02 3adpA1 ALA 310 HB3 0.00 0.08 0.22 -0.04 1.41 1.67 3adpA1 LYS 311 H -0.04 0.40 -0.20 -0.55 8.42 8.02 3adpA1 LYS 311 HA -0.00 0.04 0.44 -0.75 4.32 4.04 3adpA1 LYS 311 HB2 -0.02 0.07 0.16 -0.04 1.87 2.04 3adpA1 LYS 311 HB3 -0.02 0.11 0.20 -0.04 1.79 2.04 3adpA1 LYS 311 HG2 -0.00 -0.06 -0.16 -0.04 1.46 1.20 3adpA1 LYS 311 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 3adpA1 LYS 311 HD2 -0.01 0.08 0.04 -0.04 1.69 1.76 3adpA1 LYS 311 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3adpA1 LYS 311 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.88 3adpA1 LYS 311 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 3adpA1 LEU 312 H 0.00 0.53 -0.10 -0.55 8.37 8.26 3adpA1 LEU 312 HA 0.03 -0.04 0.42 -0.75 4.35 4.01 3adpA1 LEU 312 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 3adpA1 LEU 312 HB3 0.08 0.14 0.24 -0.04 1.64 2.06 3adpA1 LEU 312 HG 0.23 0.02 -0.19 -0.04 1.64 1.66 3adpA1 LEU 312 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 3adpA1 LEU 312 HD23 0.16 -0.02 -0.00 -0.04 0.89 0.98 3adpA1 LYS 313 H 0.05 0.73 -0.06 -0.55 8.42 8.59 3adpA1 LYS 313 HA 0.20 -0.05 0.44 -0.75 4.32 4.16 3adpA1 LYS 313 HB2 0.01 0.15 0.21 -0.04 1.87 2.19 3adpA1 LYS 313 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 3adpA1 LYS 313 HG2 0.06 -0.03 0.09 -0.04 1.46 1.54 3adpA1 LYS 313 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 3adpA1 LYS 313 HD2 -0.24 -0.01 0.04 -0.04 1.69 1.45 3adpA1 LYS 313 HD3 -0.08 0.00 -0.06 -0.04 1.68 1.50 3adpA1 LYS 313 HE2 -0.08 -0.09 0.04 -0.04 2.99 2.81 3adpA1 LYS 313 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.95 3adpA1 ARG 314 H 0.02 0.57 -0.10 -0.55 8.46 8.39 3adpA1 ARG 314 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 3adpA1 ARG 314 HB2 0.00 0.13 0.19 -0.04 1.90 2.17 3adpA1 ARG 314 HB3 -0.00 -0.08 0.05 -0.04 1.80 1.72 3adpA1 ARG 314 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.62 3adpA1 ARG 314 HG3 -0.01 0.23 0.12 -0.04 1.67 1.96 3adpA1 ARG 314 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 3adpA1 ARG 314 HD3 -0.04 0.02 0.02 -0.04 3.22 3.18 3adpA1 GLN 315 H 0.02 0.45 -0.25 -0.55 8.47 8.14 3adpA1 GLN 315 HA 0.01 -0.02 0.44 -0.75 4.36 4.04 3adpA1 GLN 315 HB2 0.02 0.16 0.17 -0.04 2.15 2.45 3adpA1 GLN 315 HB3 0.00 -0.13 0.04 -0.04 2.02 1.90 3adpA1 GLN 315 HG2 0.00 -0.10 0.04 -0.04 2.40 2.31 3adpA1 GLN 315 HG3 0.01 0.20 0.09 -0.04 2.39 2.65 3adpA1 GLN 315 HE21 0.01 -0.09 -0.03 -0.04 6.97 6.82 3adpA1 GLN 315 HE22 0.01 0.07 0.04 -0.04 7.69 7.76 3adpA1 MET 316 H 0.03 0.44 -0.26 -0.55 8.47 8.14 3adpA1 MET 316 HA -0.01 0.06 0.52 -0.75 4.52 4.33 3adpA1 MET 316 HB2 0.04 0.12 0.13 -0.04 2.15 2.40 3adpA1 MET 316 HB3 -0.04 -0.10 0.08 -0.04 2.03 1.92 3adpA1 MET 316 HG2 -0.01 0.16 -0.01 -0.04 2.63 2.73 3adpA1 MET 316 HG3 -0.13 -0.08 -0.02 -0.04 2.56 2.30 3adpA1 MET 316 HE3 -0.09 -0.02 0.01 -0.04 2.10 1.95